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V13H2

Alexandria ALEX

Alex-ID: agm003285802 · Space group: P-1 (#2)

Basic Information

Formula
V13H2
Alex-ID
agm003285802
Elements
2
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
180.53
ų
Cell a
5.0340
Å
Cell b
6.7762
Å
Cell c
6.5901
Å
α angle
120.62
°
β angle
102.20
°
γ angle
98.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V13H2
V
13.00 · 86.7%
H
2.00 · 13.3%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
-0.0651
eV/atom
Corrected total energy
-125.9976
eV
Raw total energy
-125.9976
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.9823
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B13_84_spg2

Decomposition

V2H V

Computed at

2022-01-14 12:36:18.614261

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: agm003285802).

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 agm003285802
data_agm003285802
_cell_length_a     5.03405
_cell_length_b     6.77617
_cell_length_c     6.59005
_cell_angle_alpha  120.62204
_cell_angle_beta   102.20218
_cell_angle_gamma  98.18216
_cell_volume       180.53395
_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 0.76685 0.61342 0.07564 1.00000
  V2 V 0.23315 0.38658 0.92436 1.00000
  V3 V 0.00000 0.00000 0.00000 1.00000
  V4 V 0.16871 0.91997 0.61155 1.00000
  V5 V 0.83129 0.08003 0.38845 1.00000
  V6 V 0.92532 0.53837 0.69408 1.00000
  V7 V 0.07468 0.46163 0.30592 1.00000
  V8 V 0.60641 0.67841 0.45036 1.00000
  V9 V 0.39359 0.32159 0.54964 1.00000
  V10 V 0.46246 0.76952 0.84804 1.00000
  V11 V 0.53754 0.23048 0.15196 1.00000
  V12 V 0.68233 0.16640 0.77239 1.00000
  V13 V 0.31767 0.83360 0.22761 1.00000
  H1 H 0.86714 0.95151 0.70310 1.00000
  H2 H 0.13286 0.04849 0.29690 1.00000
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