Basic Information
Formula
V2H
MP-ID
mp-642644
Elements
2
Sites
3
Density
5.9786
g/cm³
Volume
28.58
ų
Cell a
2.6569
Å
Cell b
2.6569
Å
Cell c
4.4290
Å
α Angle
83.90
°
β Angle
96.10
°
γ Angle
112.84
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 20.21 | 4.3928 | 3.1 | (0,0,1) |
| 36.80 | 2.4424 | 1.8 | (1,0,0) |
| 40.99 | 2.2020 | 100.0 | (1,0,-1) |
| 41.10 | 2.1964 | 49.9 | (0,0,2) |
| 41.12 | 2.1954 | 49.2 | (1,-1,0) |
| 43.66 | 2.0731 | 91.2 | (1,0,1) |
| 43.68 | 2.0723 | 5.9 | (1,-1,-1) |
| 54.14 | 1.6940 | 5.3 | (1,0,-2) |
| 55.26 | 1.6623 | 16.8 | (1,-1,-2) |
| 63.28 | 1.4696 | 13.4 | (1,1,0) |
| 63.54 | 1.4643 | 1.4 | (0,0,3) |
| 63.63 | 1.4623 | 13.1 | (1,-1,2) |
| 72.09 | 1.3101 | 2.4 | (2,-1,0) |
| 72.93 | 1.2971 | 13.6 | (1,0,-3) |
| 72.95 | 1.2969 | 2.4 | (1,-1,-3) |
| 72.96 | 1.2967 | 13.2 | (2,-1,-1) |
| 78.28 | 1.2214 | 12.6 | (1,1,2) |
| 78.29 | 1.2212 | 12.4 | (2,0,0) |
| 78.51 | 1.2184 | 12.6 | (1,0,3) |
| 78.53 | 1.2180 | 12.2 | (2,-1,1) |
| 80.05 | 1.1987 | 1.6 | (2,0,-1) |
| 81.06 | 1.1863 | 3.7 | (2,-1,-2) |
| 88.89 | 1.1010 | 7.7 | (2,0,-2) |
| 89.15 | 1.0984 | 1.5 | (2,-2,-1) |
Energy Properties
Formation Energy/atom
-0.17059
eV/atom
Energy/atom
-10.71535
eV/atom
Energy above Hull
0.0001
eV/atom
Uncorrected Energy
-10.7153
eV/atom
Volume/atom
9.53
ų
c/a Ratio
1.6670
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
190.350
GPa
GVRH
44.977
GPa
Young's Modulus E
125.079
GPa
Poisson Ratio ν
0.390
Pugh Ratio K/G
4.232
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
7.091
Lame λ
160.365
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
V · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.788
Family
Binary Alloy
Matrix Element
V · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-642644
Reference Citation
The crystal structure and related material properties of V2H were obtained from the Materials Project database (MP-ID: mp-642644, 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_V2H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.65686639
_cell_length_b 2.65686639
_cell_length_c 4.42896695
_cell_angle_alpha 83.90445063
_cell_angle_beta 96.09554937
_cell_angle_gamma 112.83826768
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2H
_chemical_formula_sum 'V2 H1'
_cell_volume 28.57785187
_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
V V0 1 0.27995995 0.72004005 0.22168898 1.0
V V1 1 0.74026238 0.25973762 0.75664305 1.0
H H2 1 0.01034966 0.98965034 0.48941896 1.0
