CeMg2
Cerium magnesium is an intermetallic compound composed of rare earth and alkaline earth metals. It is primarily studied for its potential roles in hydrogen storage technologies and as a precursor material for specialized metallurgical applications.
CeMg
Overview
Key Properties
Cross-validated computational properties for CeMg2, aggregated across 5 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Metallic / not reported
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
0.005 eV/atom
Best (lowest) across sources
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
Near hull (likely stable)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
59
5 databases, 11 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of CeMg2. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
1.00 / 1.00
Trust tier: high
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
3
jarvis, materials_project, nomad
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
Reported Structures
Lowest-energy structures reported for CeMg2, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0050 | -13.103 | 4.35 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0301 | -13.078 | 4.10 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0302 | -13.078 | 4.18 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0354 | -13.073 | 4.35 |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.0419 | -13.066 | 4.39 |
| Fd-3m (No. 227) | cubic | 0.00 | 0.0433 | -13.065 | 3.91 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0511 | -13.057 | 4.36 |
| Amm2 (No. 38) | orthorhombic | 0.00 | 0.0668 | -13.041 | 4.16 |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.0679 | -13.040 | 4.35 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0712 | -13.037 | 4.00 |
| Cm (No. 8) | monoclinic | 0.00 | 0.0737 | -13.035 | 4.13 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0960 | -13.012 | 3.42 |
Uses
Applications
Where CeMg2 is used.
Hydrogen storage researchMetallurgical alloyingMaterials science research
Reference
Frequently Asked Questions
Common questions about CeMg2, answered from cross-validated data.
What is CeMg2?
Cerium magnesium is an intermetallic compound composed of rare earth and alkaline earth metals. It is primarily studied for its potential roles in hydrogen storage technologies and as a precursor material for specialized metallurgical applications.
More questions
What is CeMg2 used for?
CeMg2 is used in hydrogen storage research, metallurgical alloying, and materials science research.
What is the band gap of CeMg2?
CeMg2 is computed to be metallic (no band gap) in the reported DFT structures.
Is CeMg2 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is CeMg2 thermodynamically stable?
CeMg2 has a lowest energy above hull of 0.005 eV/atom (near hull (likely stable)).
What is the crystal structure of CeMg2?
The lowest-energy reported polymorph of CeMg2 is orthorhombic symmetry, space group Cmcm (No. 63).
What is the density of CeMg2?
The computed density of the ground-state structure of CeMg2 is 4.35 g/cm³.
How many polymorphs of CeMg2 are known?
59 structures of CeMg2 are reported across 5 databases, spanning 11 distinct space groups.
What elements does CeMg2 contain?
CeMg2 contains Ce and Mg (2 elements).
Where does the data for CeMg2 come from?
CeMg2 data is cross-referenced from materials_project, mpaloe, nomad, jarvis, cod.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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