Basic Information
Formula
MgNiH
MP-ID
mp-1008881
Elements
3
Sites
3
Density
4.4911
g/cm³
Volume
31.06
ų
Cell a
3.0881
Å
Cell b
3.0881
Å
Cell c
3.2570
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 14)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 27.38 | 3.2570 | 12.7 | (0,0,1) |
| 28.91 | 3.0881 | 26.3 | (1,0,0) |
| 40.24 | 2.2410 | 100.0 | (1,0,1) |
| 41.35 | 2.1836 | 48.8 | (1,1,0) |
| 50.31 | 1.8137 | 9.2 | (1,1,1) |
| 56.51 | 1.6285 | 9.1 | (0,0,2) |
| 59.91 | 1.5441 | 15.1 | (2,0,0) |
| 64.71 | 1.4405 | 4.4 | (1,0,2) |
| 67.08 | 1.3952 | 3.6 | (2,0,1) |
| 67.86 | 1.3811 | 3.7 | (2,1,0) |
| 72.39 | 1.3055 | 16.3 | (1,1,2) |
| 74.65 | 1.2715 | 28.9 | (2,1,1) |
| 86.95 | 1.1205 | 9.7 | (2,0,2) |
| 89.84 | 1.0918 | 4.5 | (2,2,0) |
Energy Properties
Formation Energy/atom
-0.23817
eV/atom
Energy/atom
-3.84010
eV/atom
Energy above Hull
0.0384
eV/atom
Uncorrected Energy
-3.7804
eV/atom
Volume/atom
10.35
ų
c/a Ratio
1.0547
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0010
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
μB/ų
Elastic Properties
KVRH
94.365
GPa
GVRH
50.585
GPa
Young's Modulus E
128.749
GPa
Poisson Ratio ν
0.273
Pugh Ratio K/G
1.865
Vickers Hardness Est.
6.573
GPa
Ductility
Brittle
Anisotropy
1.508
Lame λ
60.642
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.333
Element Family
Alkali-AlkEarth
Solute Fraction
0.667
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.5080
Homogeneous Poisson ν
0.2730
Debye Temperature
512.2
K
Sound Velocity
3,736.0
m/s
Homogeneity
0.2730
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1008881
Reference Citation
The crystal structure and related material properties of MgNiH were obtained from the Materials Project database (MP-ID: mp-1008881, 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_MgNiH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08811700
_cell_length_b 3.08811700
_cell_length_c 3.25702400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgNiH
_chemical_formula_sum 'Mg1 Ni1 H1'
_cell_volume 31.06050061
_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
Ni Ni1 1 0.50000000 0.50000000 0.50000000 1.0
H H2 1 0.50000000 0.50000000 0.00000000 1.0
