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BaGe(AsS4)2

Alexandria ALEX

Alex-ID: agm004876331 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
BaGe(AsS4)2
Alex-ID
agm004876331
Elements
4
Sites
12
Space group
P-3 (#147)
Crystal system
trigonal
Volume
292.91
ų
Cell a
6.1251
Å
Cell b
6.1251
Å
Cell c
9.0154
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaGe(AsS4)2
Ba
1.00 · 8.3%
Ge
1.00 · 8.3%
As
2.00 · 16.7%
S
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1628
eV/atom
Formation energy
-0.7940
eV/atom
Corrected total energy
-58.3873
eV
Raw total energy
-53.0796
eV

Electronic Structure

Indirect band gap
0.6037
eV
Direct band gap
0.6922
eV
DOS at Fermi level
-0.2250
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_320_spg147

Decomposition

GeS11 AsS2 Ba2As2S5 BaGeS3

Computed at

2023-01-06 09:46:47.760348

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: agm004876331).

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 agm004876331
data_agm004876331
_cell_length_a     6.12507
_cell_length_b     6.12507
_cell_length_c     9.01541
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       292.91307
_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 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.00000 0.00000 0.50000 1.00000
  As1 As 0.66667 0.33333 0.26930 1.00000
  As2 As 0.33333 0.66667 0.73070 1.00000
  S1 S 0.33333 0.66667 0.96781 1.00000
  S2 S 0.30038 0.31174 0.32728 1.00000
  S3 S 0.68826 0.98864 0.32728 1.00000
  S4 S 0.66667 0.33333 0.03219 1.00000
  S5 S 0.31174 0.01136 0.67272 1.00000
  S6 S 0.69962 0.68826 0.67272 1.00000
  S7 S 0.98864 0.30038 0.67272 1.00000
  S8 S 0.01136 0.69962 0.32728 1.00000
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