FeH3
Iron trihydride
Iron trihydride is a high-pressure metallic phase of iron and hydrogen. It is primarily studied in the context of planetary science to understand the behavior of materials within the cores of giant planets.
FeH
Overview
Key Properties
Cross-validated computational properties for FeH3, aggregated across 4 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.
0.183 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.
Above hull
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
34
4 databases, 13 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for FeH3, 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. |
|---|---|---|---|---|---|
| Pm-3m (No. 221) | cubic | 0.00 | 0.1826 | -4.515 | 5.49 |
| Pm-3n (No. 223) | cubic | 0.00 | 0.3270 | -4.371 | 5.52 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.26 |
| P2/m (No. 10) | Monoclinic | — | — | — | 3.15 |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 1.88 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.12 |
| P-1 (No. 2) | Triclinic | — | — | — | 1.27 |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 1.92 |
| Fm-3m (No. 225) | — | — | — | — | — |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.64 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.70 |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 2.20 |
Uses
Applications
Where FeH3 is used.
Planetary core modelingHigh-pressure physics research
Reference
Frequently Asked Questions
Common questions about FeH3, answered from cross-validated data.
What is FeH3?
Iron trihydride is a high-pressure metallic phase of iron and hydrogen. It is primarily studied in the context of planetary science to understand the behavior of materials within the cores of giant planets.
More questions
What is FeH3 used for?
FeH3 is used in planetary core modeling and high-pressure physics research.
What is the band gap of FeH3?
FeH3 is computed to be metallic (no band gap) in the reported DFT structures.
Is FeH3 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is FeH3 thermodynamically stable?
FeH3 has a lowest energy above hull of 0.183 eV/atom (above hull).
What is the crystal structure of FeH3?
The lowest-energy reported polymorph of FeH3 is cubic symmetry, space group Pm-3m (No. 221).
What is the density of FeH3?
The computed density of the ground-state structure of FeH3 is 5.49 g/cm³.
How many polymorphs of FeH3 are known?
34 structures of FeH3 are reported across 4 databases, spanning 13 distinct space groups.
What elements does FeH3 contain?
FeH3 contains Fe and H (2 elements).
Where does the data for FeH3 come from?
FeH3 data is cross-referenced from materials_project, mpaloe, nomad, jarvis.
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).
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