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BaCu2(PS3)2

Alexandria ALEX

Alex-ID: agm004575720 · Space group: P-1 (#2)

Basic Information

Formula
BaCu2(PS3)2
Alex-ID
agm004575720
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
263.02
ų
Cell a
6.2178
Å
Cell b
6.4406
Å
Cell c
8.4341
Å
α angle
103.14
°
β angle
79.67
°
γ angle
58.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCu2(PS3)2
Ba
1.00 · 9.1%
Cu
2.00 · 18.2%
P
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0632
eV/atom
Formation energy
-0.9634
eV/atom
Corrected total energy
-56.4245
eV
Raw total energy
-52.4437
eV

Electronic Structure

Indirect band gap
1.8269
eV
Direct band gap
1.8716
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_883_spg2

Decomposition

P4S3 P4S7 Cu3PS4 BaPS3

Computed at

2022-06-24 22:52:19.065287

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: agm004575720).

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 agm004575720
data_agm004575720
_cell_length_a     6.21784
_cell_length_b     6.44062
_cell_length_c     8.43413
_cell_angle_alpha  103.13844
_cell_angle_beta   79.67088
_cell_angle_gamma  58.84712
_cell_volume       263.01715
_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 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.80751 0.46768 0.88064 1.00000
  Cu2 Cu 0.19249 0.53232 0.11936 1.00000
  P1 P 0.14026 0.86024 0.85743 1.00000
  P2 P 0.85974 0.13976 0.14257 1.00000
  S1 S 0.50315 0.80161 0.81737 1.00000
  S2 S 0.82760 0.47904 0.15886 1.00000
  S3 S 0.95434 0.05244 0.70821 1.00000
  S4 S 0.17240 0.52096 0.84114 1.00000
  S5 S 0.04566 0.94756 0.29179 1.00000
  S6 S 0.49685 0.19839 0.18263 1.00000
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