Basic Information
Formula
ErH
MP-ID
mp-1002221
Elements
2
Sites
2
Density
9.6664
g/cm³
Volume
28.91
ų
Cell a
3.4448
Å
Cell b
3.4448
Å
Cell c
3.4448
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
No
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 7)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 31.82 | 2.8127 | 100.0 | (1,1,1) |
| 36.90 | 2.4359 | 52.3 | (1,1,0) |
| 53.18 | 1.7224 | 36.7 | (2,1,1) |
| 63.31 | 1.4689 | 42.6 | (2,2,1) |
| 66.48 | 1.4063 | 12.5 | (2,2,2) |
| 78.54 | 1.2179 | 5.9 | (2,2,0) |
| 87.22 | 1.1176 | 18.3 | (3,2,2) |
Energy Properties
Formation Energy/atom
-0.40715
eV/atom
Energy/atom
-19.09743
eV/atom
Energy above Hull
0.1906
eV/atom
Uncorrected Energy
-4.3044
eV/atom
Volume/atom
14.45
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0026
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000090
μB/ų
Elastic Properties
KVRH
70.446
GPa
GVRH
43.134
GPa
Young's Modulus E
107.468
GPa
Poisson Ratio ν
0.246
Pugh Ratio K/G
1.633
Vickers Hardness Est.
7.189
GPa
Ductility
Ductile
Anisotropy
0.605
Lame λ
41.690
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Er · 0.500
Element Family
Lanthanide
Solute Fraction
0.500
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.6050
Homogeneous Poisson ν
0.2460
Homogeneity
0.2460
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1002221
Reference Citation
The crystal structure and related material properties of ErH were obtained from the Materials Project database (MP-ID: mp-1002221, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_ErH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44481211
_cell_length_b 3.44481211
_cell_length_c 3.44481211
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErH
_chemical_formula_sum 'Er1 H1'
_cell_volume 28.90557535
_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
Er Er0 1 0.00000000 0.00000000 0.00000000 1.0
H H1 1 0.50000000 0.50000000 0.50000000 1.0
