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V5(CrH6)2

Alexandria ALEX

Alex-ID: agm003370197 · Space group: C2/m (#12)

Basic Information

Formula
V5(CrH6)2
Alex-ID
agm003370197
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
126.45
ų
Cell a
4.8907
Å
Cell b
5.3342
Å
Cell c
5.6255
Å
α angle
102.58
°
β angle
90.00
°
γ angle
117.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V5(CrH6)2
V
5.00 · 26.3%
Cr
2.00 · 10.5%
H
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1407
eV/atom
Formation energy
-0.1213
eV/atom
Corrected total energy
-106.0222
eV
Raw total energy
-106.0222
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5602
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B5C12_85_spg12

Decomposition

CrH VH2

Computed at

2022-02-06 21:33:11.018560

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: agm003370197).

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 agm003370197
data_agm003370197
_cell_length_a     4.89067
_cell_length_b     5.33424
_cell_length_c     5.62545
_cell_angle_alpha  102.58389
_cell_angle_beta   90.00000
_cell_angle_gamma  117.28536
_cell_volume       126.44796
_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 0.30761 0.61522 0.62699 1.00000
  V2 V 0.28383 0.56766 0.17356 1.00000
  V3 V 0.00000 0.00000 0.50000 1.00000
  V4 V 0.71617 0.43234 0.82644 1.00000
  V5 V 0.69239 0.38478 0.37301 1.00000
  Cr1 Cr 0.75968 0.00000 0.00000 1.00000
  Cr2 Cr 0.24032 0.00000 0.00000 1.00000
  H1 H 0.92777 0.85554 0.16077 1.00000
  H2 H 0.11850 0.63286 0.90367 1.00000
  H3 H 0.51436 0.63286 0.90367 1.00000
  H4 H 0.09258 0.69355 0.41876 1.00000
  H5 H 0.60096 0.69355 0.41876 1.00000
  H6 H 0.50673 0.01346 0.77650 1.00000
  H7 H 0.49327 0.98654 0.22350 1.00000
  H8 H 0.90742 0.30645 0.58124 1.00000
  H9 H 0.39904 0.30645 0.58124 1.00000
  H10 H 0.88150 0.36714 0.09633 1.00000
  H11 H 0.48564 0.36714 0.09633 1.00000
  H12 H 0.07223 0.14446 0.83923 1.00000
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