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V2H7S

Alexandria ALEX

Alex-ID: agm006199736 · Space group: R-3m (#166)

Basic Information

Formula
V2H7S
Alex-ID
agm006199736
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
65.50
ų
Cell a
3.3217
Å
Cell b
3.3220
Å
Cell c
7.1187
Å
α angle
103.50
°
β angle
76.51
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2H7S
H
7.00 · 70.0%
S
1.00 · 10.0%
V
2.00 · 20.0%

Energy & Stability

Energy above hull
0.4036
eV/atom
Formation energy
0.0453
eV/atom
Corrected total energy
-44.5896
eV
Raw total energy
-43.9261
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
3.3697
Total magnetisation
1.0795
μB

Additional Information

Prototype ID

AB2C7_484_spg166

Decomposition

VH2 V3S4 H2

Computed at

2023-12-12 19:17:10

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: agm006199736).

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 agm006199736
data_agm006199736
_cell_length_a     3.32173
_cell_length_b     3.32199
_cell_length_c     7.11871
_cell_angle_alpha  103.49639
_cell_angle_beta   76.50508
_cell_angle_gamma  120.01803
_cell_volume       65.50103
_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
  H1 H 0.02184 0.79649 0.34053 1.00000
  H2 H 0.92463 0.91498 0.65310 1.00000
  H3 H 0.41468 0.40481 0.65316 1.00000
  H4 H 0.02266 0.30616 0.34050 1.00000
  H5 H 0.47324 0.85575 0.49681 1.00000
  H6 H 0.53182 0.30669 0.34047 1.00000
  H7 H 0.92382 0.40533 0.65314 1.00000
  S1 S 0.97323 0.35574 0.99682 1.00000
  V1 V 0.38835 0.94098 0.75106 1.00000
  V2 V 0.55813 0.77046 0.24258 1.00000
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