LaFeAsO
LaFeAsO has a DFT band gap of Metallic / not reported across 10 reported structures in 1 space group; its reference structure is tetragonal (P4/nmm (No. 129)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for LaFeAsO, aggregated across 2 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.
0.000 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.
Stable
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
10
2 databases, 1 space group
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of LaFeAsO. 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.
0.31 / 1.00
Trust tier: low
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.173 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
3
jarvis, materials_project, oqmd
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Mixed (most: P4/nmm (No. 129))
Crystallography
Reported Structures
Lowest-energy structures reported for LaFeAsO, 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. |
|---|---|---|---|---|---|
| P4/nmm (No. 129) | tetragonal | 0.00 | 0.0000 | -1.966 | — |
| P4/nmm (No. 129) | tetragonal | 0.00 | 0.0238 | -1.942 | — |
| — | — | 0.00 | 0.0618 | -1.818 | — |
| — | — | 0.00 | 0.0621 | -1.818 | — |
| — | — | 0.00 | 0.0623 | -1.817 | — |
| — | — | 0.00 | 0.0627 | -1.817 | — |
| — | — | 0.00 | 0.0628 | -1.817 | — |
| — | — | 0.00 | 0.0635 | -1.816 | — |
| Ibca (No. 73) | orthorhombic | 1.29 | 0.1730 | -7.524 | 6.05 |
| P4/nmm (No. 129) | tetragonal | 0.00 | 0.1849 | -7.512 | 6.03 |
| P21/m (No. 11) | monoclinic | 0.72 | 0.1872 | -7.509 | 6.06 |
| — | — | 0.00 | 0.3016 | -1.578 | — |
Synthesis
Synthesis Routes
Literature-extracted synthesis procedures targeting LaFeAsO.
Solid State
Procedure available · ceder_solid_state
Solid State
Procedure available · ceder_solid_state
Solid State
Procedure available · ceder_solid_state
Solid State
Procedure available · ceder_solid_state
Reference
Frequently Asked Questions
Common questions about LaFeAsO, answered from cross-validated data.
What is the band gap of LaFeAsO?
The reported DFT structures of LaFeAsO show no band gap. Standard DFT often misses gaps (especially in transition-metal oxides), so this is not proof the real material is a metal.
More questions
Is LaFeAsO a metal, semiconductor, or insulator?
DFT calculations predict no band gap. Standard DFT can miss gaps, so measurements are needed to confirm metallic behavior.
Is LaFeAsO thermodynamically stable?
Yes — LaFeAsO sits on the convex hull (energy above hull 0 eV/atom), i.e. stable.
What is the crystal structure of LaFeAsO?
The reference structure of LaFeAsO is tetragonal symmetry, space group P4/nmm (No. 129).
How many polymorphs of LaFeAsO are known?
10 structures of LaFeAsO are reported across 2 databases, spanning 1 distinct space group.
How is LaFeAsO synthesized?
Literature-reported routes for LaFeAsO include solid state (4 procedures documented).
What elements does LaFeAsO contain?
LaFeAsO contains As, Fe, La, and O (4 elements).
Where does the data for LaFeAsO come from?
LaFeAsO data is cross-referenced from jarvis, oqmd, materials_project, cod.
Reading
Related Research
Explore
Related Compounds
Other Iron-Based Superconductors in the database.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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