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VAs(H3Ru)2

Alexandria ALEX

Alex-ID: agm007705605 · Space group: C2/c (#15)

Basic Information

Formula
VAs(H3Ru)2
Alex-ID
agm007705605
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
161.30
ų
Cell a
4.4838
Å
Cell b
6.1169
Å
Cell c
6.1172
Å
α angle
95.40
°
β angle
100.07
°
γ angle
100.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VAs(H3Ru)2
V
2.00 · 10.0%
As
2.00 · 10.0%
H
12.00 · 60.0%
Ru
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1305
eV/atom
Formation energy
-0.0374
eV/atom
Corrected total energy
-104.2647
eV
Raw total energy
-104.2647
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
8.3816
Total magnetisation
1.7040
μB

Additional Information

Prototype ID

ABC2D6_423_spg15

Decomposition

AsH9 VH4Ru3 VH2 As2Ru

Computed at

2025-04-29 18:06:29

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: agm007705605).

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 agm007705605
data_agm007705605
_cell_length_a     4.48379
_cell_length_b     6.11691
_cell_length_c     6.11724
_cell_angle_alpha  95.39790
_cell_angle_beta   100.06791
_cell_angle_gamma  100.06944
_cell_volume       161.29919
_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 0.75002 0.13726 0.86277 1.00000
  V2 V 0.24998 0.86274 0.13724 1.00000
  As1 As 0.75002 0.72748 0.27249 1.00000
  As2 As 0.24998 0.27253 0.72751 1.00000
  H1 H 0.86240 0.44775 0.86762 1.00000
  H2 H 0.63762 0.13220 0.55227 1.00000
  H3 H 0.13761 0.55225 0.13238 1.00000
  H4 H 0.36238 0.86780 0.44773 1.00000
  H5 H 0.93497 0.87442 0.87781 1.00000
  H6 H 0.56504 0.12218 0.12559 1.00000
  H7 H 0.06504 0.12558 0.12219 1.00000
  H8 H 0.43496 0.87781 0.87442 1.00000
  H9 H 0.82145 0.61803 0.63097 1.00000
  H10 H 0.67840 0.36894 0.38204 1.00000
  H11 H 0.17853 0.38197 0.36903 1.00000
  H12 H 0.32161 0.63106 0.61796 1.00000
  Ru1 Ru 0.12296 0.85016 0.63129 1.00000
  Ru2 Ru 0.37705 0.36873 0.14988 1.00000
  Ru3 Ru 0.87705 0.14984 0.36871 1.00000
  Ru4 Ru 0.62294 0.63128 0.85012 1.00000
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