Basic Information
Formula
FeH
MP-ID
mp-1009077
Elements
2
Sites
2
Density
6.9193
g/cm³
Volume
13.64
ų
Cell a
2.6822
Å
Cell b
2.6822
Å
Cell c
2.6822
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 5)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 41.22 | 2.1900 | 100.0 | (1,1,1) |
| 47.97 | 1.8966 | 50.6 | (1,1,0) |
| 70.18 | 1.3411 | 28.6 | (2,1,1) |
| 84.76 | 1.1437 | 31.8 | (2,2,1) |
| 89.50 | 1.0950 | 9.6 | (2,2,2) |
Energy Properties
Formation Energy/atom
-0.06726
eV/atom
Energy/atom
-5.99985
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-8.8759
eV/atom
Volume/atom
6.82
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.5659
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.188070
μB/ų
Elastic Properties
KVRH
173.813
GPa
GVRH
87.064
GPa
Young's Modulus E
223.821
GPa
Poisson Ratio ν
0.285
Pugh Ratio K/G
1.996
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.027
Lame λ
115.770
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.709
Family
Fe-rich Alloy
Matrix Element
Fe · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1009077
Reference Citation
The crystal structure and related material properties of FeH were obtained from the Materials Project database (MP-ID: mp-1009077, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_FeH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.68215777
_cell_length_b 2.68215777
_cell_length_c 2.68215777
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeH
_chemical_formula_sum 'Fe1 H1'
_cell_volume 13.64388232
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 -0.00000000 0.00000000 0.00000000 1.0
H H1 1 0.50000000 0.50000000 0.50000000 1.0
