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Y(VS2)2

Alexandria ALEX

Alex-ID: agm005238274 · Space group: I4_1/amd (#141)

Basic Information

Formula
Y(VS2)2
Alex-ID
agm005238274
Elements
3
Sites
14
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
296.52
ų
Cell a
7.6090
Å
Cell b
7.6090
Å
Cell c
7.6090
Å
α angle
122.92
°
β angle
122.92
°
γ angle
85.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(VS2)2
Y
2.00 · 14.3%
V
4.00 · 28.6%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2727
eV/atom
Formation energy
-1.4984
eV/atom
Corrected total energy
-103.3979
eV
Raw total energy
-98.0902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
11.0499
Total magnetisation
10.0008
μB

Additional Information

Prototype ID

AB2C4_1154_spg43

Decomposition

V3S4 Y2S3 V5S4

Computed at

2023-05-06 21:02:59.208040

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: agm005238274).

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 agm005238274
data_agm005238274
_cell_length_a     7.60899
_cell_length_b     7.60899
_cell_length_c     7.60899
_cell_angle_alpha  122.92149
_cell_angle_beta   122.92149
_cell_angle_gamma  85.01019
_cell_volume       296.52218
_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
  Y1 Y 0.25000 0.75000 0.50000 1.00000
  Y2 Y 0.50000 0.50000 0.00000 1.00000
  V1 V 0.87500 0.62500 0.75000 1.00000
  V2 V 0.37500 0.12500 0.25000 1.00000
  V3 V 0.87500 0.12500 0.75000 1.00000
  V4 V 0.87500 0.12500 0.25000 1.00000
  S1 S 0.65186 0.92123 0.26937 1.00000
  S2 S 0.07877 0.34814 0.73063 1.00000
  S3 S 0.61751 0.34814 0.26937 1.00000
  S4 S 0.09814 0.32877 0.23063 1.00000
  S5 S 0.09814 0.86751 0.76937 1.00000
  S6 S 0.67123 0.90186 0.76937 1.00000
  S7 S 0.65186 0.38249 0.73063 1.00000
  S8 S 0.13249 0.90186 0.23063 1.00000
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