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V2S5

Alexandria ALEX

Alex-ID: agm005532097 · Space group: Cm (#8)

Basic Information

Formula
V2S5
Alex-ID
agm005532097
Elements
2
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
191.65
ų
Cell a
3.7292
Å
Cell b
7.3938
Å
Cell c
7.4646
Å
α angle
92.49
°
β angle
75.44
°
γ angle
75.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2S5
V
2.00 · 28.6%
S
5.00 · 71.4%

Energy & Stability

Energy above hull
0.2435
eV/atom
Formation energy
-0.9897
eV/atom
Corrected total energy
-45.8027
eV
Raw total energy
-42.4854
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0623
eV
DOS at Fermi level
3.8522
Total magnetisation
0.4750
μB

Additional Information

Prototype ID

A2B5_264_spg8

Decomposition

V5S8 VS4

Computed at

2023-05-29 19:01:16.499647

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: agm005532097).

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 agm005532097
data_agm005532097
_cell_length_a     3.72925
_cell_length_b     7.39384
_cell_length_c     7.46455
_cell_angle_alpha  92.49179
_cell_angle_beta   75.43850
_cell_angle_gamma  75.53100
_cell_volume       191.64898
_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 0.55676 0.17839 0.56585 1.00000
  V2 V 0.27771 0.91574 0.38543 1.00000
  S1 S 0.36658 0.28349 0.84040 1.00000
  S2 S 0.51765 0.63729 0.18285 1.00000
  S3 S 0.45284 0.88221 0.07085 1.00000
  S4 S 0.72537 0.85769 0.54655 1.00000
  S5 S 0.10309 0.24518 0.40806 1.00000
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