Navigation

HEAS Data Platform · Materials Science Database

Ba3U2VS9

Alexandria ALEX

Alex-ID: agm004678564 · Space group: P-3m1 (#164)

Basic Information

Formula
Ba3U2VS9
Alex-ID
agm004678564
Elements
4
Sites
15
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
387.88
ų
Cell a
7.1411
Å
Cell b
7.1411
Å
Cell c
8.7828
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3U2VS9
Ba
3.00 · 20.0%
U
2.00 · 13.3%
V
1.00 · 6.7%
S
9.00 · 60.0%

Energy & Stability

Energy above hull
0.0345
eV/atom
Formation energy
-2.0177
eV/atom
Corrected total energy
-104.8764
eV
Raw total energy
-98.9052
eV

Electronic Structure

Indirect band gap
0.1332
eV
Direct band gap
0.1332
eV
DOS at Fermi level
9.2302
Total magnetisation
5.0001
μB

Additional Information

Prototype ID

AB2C3D9_0_spg164

Decomposition

BaU2S5 Ba5(US4)3 V2S3 V3S4

Computed at

2022-07-01 10:56:49.233391

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: agm004678564).

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 agm004678564
data_agm004678564
_cell_length_a     7.14110
_cell_length_b     7.14110
_cell_length_c     8.78278
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       387.87578
_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
  Ba1 Ba 0.33333 0.66667 0.66416 1.00000
  Ba2 Ba 0.00000 0.00000 0.00000 1.00000
  Ba3 Ba 0.66667 0.33333 0.33584 1.00000
  U1 U 0.33333 0.66667 0.18570 1.00000
  U2 U 0.66667 0.33333 0.81430 1.00000
  V1 V 0.00000 0.00000 0.50000 1.00000
  S1 S 0.84066 0.15934 0.65920 1.00000
  S2 S 0.84066 0.68132 0.65920 1.00000
  S3 S 0.31868 0.15934 0.65920 1.00000
  S4 S 0.68132 0.84066 0.34080 1.00000
  S5 S 0.15934 0.31868 0.34080 1.00000
  S6 S 0.15934 0.84066 0.34080 1.00000
  S7 S 0.50000 0.00000 0.00000 1.00000
  S8 S 0.00000 0.50000 0.00000 1.00000
  S9 S 0.50000 0.50000 0.00000 1.00000
Get direct link