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VMoH6

Alexandria ALEX

Alex-ID: agm080305296 · Space group: P-1 (#2)

Basic Information

Formula
VMoH6
Alex-ID
agm080305296
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
45.23
ų
Cell a
3.2389
Å
Cell b
3.1894
Å
Cell c
4.4060
Å
α angle
86.26
°
β angle
94.82
°
γ angle
92.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VMoH6
V
1.00 · 12.5%
Mo
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1999
eV/atom
Formation energy
0.0635
eV/atom
Corrected total energy
-38.8799
eV
Raw total energy
-38.8799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1049
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

Mo2H3 VH2 H2

Computed at

2025-06-26 06:15:47

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm080305296).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm080305296
data_agm080305296
_cell_length_a     3.23886
_cell_length_b     3.18943
_cell_length_c     4.40598
_cell_angle_alpha  86.26465
_cell_angle_beta   94.82486
_cell_angle_gamma  92.30844
_cell_volume       45.22887
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  V1 V 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.50000 0.50000 0.50000 1.00000
  H1 H 0.74733 0.50113 0.90469 1.00000
  H2 H 0.25267 0.49887 0.09531 1.00000
  H3 H 0.52443 0.02454 0.24060 1.00000
  H4 H 0.47557 0.97546 0.75940 1.00000
  H5 H 0.00180 0.23599 0.60461 1.00000
  H6 H 0.99820 0.76401 0.39539 1.00000
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