MgH2
传统材料 TRAMP-ID: mp-1008901 · Space group: Fm-3m (#225)
Basic Information
Formula
MgH2
MP-ID
mp-1008901
Elements
2
Sites
3
Density
1.6188
g/cm³
Volume
27.00
ų
Cell a
3.3673
Å
Cell b
3.3673
Å
Cell c
3.3673
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 17)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 32.57 | 2.7494 | 100.0 | (1,0,0) |
| 32.57 | 2.7494 | 33.3 | (0,1,0) |
| 37.78 | 2.3811 | 52.7 | (1,1,0) |
| 54.50 | 1.6837 | 16.6 | (1,1,2) |
| 54.50 | 1.6837 | 33.2 | (1,-1,0) |
| 64.95 | 1.4358 | 4.1 | (0,1,2) |
| 64.95 | 1.4358 | 16.6 | (1,2,2) |
| 64.95 | 1.4358 | 29.0 | (2,2,1) |
| 68.22 | 1.3747 | 3.2 | (0,0,2) |
| 68.22 | 1.3747 | 6.4 | (2,2,2) |
| 68.22 | 1.3747 | 3.2 | (0,2,0) |
| 80.71 | 1.1905 | 2.3 | (0,2,2) |
| 80.71 | 1.1905 | 4.5 | (2,2,0) |
| 89.76 | 1.0925 | 3.2 | (1,1,3) |
| 89.76 | 1.0925 | 3.2 | (2,2,3) |
| 89.76 | 1.0925 | 4.7 | (2,-1,0) |
| 89.76 | 1.0925 | 7.9 | (3,2,2) |
Energy Properties
Formation Energy/atom
-0.17333
eV/atom
Energy/atom
-2.98027
eV/atom
Energy above Hull
0.1094
eV/atom
Uncorrected Energy
-2.8609
eV/atom
Volume/atom
9.00
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
0.0005
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
KVRH
95.805
GPa
GVRH
-227.745
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
-
Pugh Ratio K/G
-0.421
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
-1,947,026,653.456
Lame λ
247.635
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
H · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.630
Family
Binary Alloy
Matrix Element
H · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1008901
Reference Citation
The crystal structure and related material properties of MgH2 were obtained from the Materials Project database (MP-ID: mp-1008901, 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_MgH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36733724
_cell_length_b 3.36733724
_cell_length_c 3.36733795
_cell_angle_alpha 59.99999305
_cell_angle_beta 60.00000695
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgH2
_chemical_formula_sum 'Mg1 H2'
_cell_volume 26.99882942
_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
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1.0
H H1 1 0.75000000 0.75000000 0.75000000 1.0
H H2 1 0.25000000 0.25000000 0.25000000 1.0
