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BaCuGeS4

Alexandria ALEX

Alex-ID: agm081908486 · Space group: I-4 (#82)

Alexandria Database API

Basic Information

Formula
BaCuGeS4
Alex-ID
agm081908486
Elements
4
Sites
7
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
181.01
ų
Cell a
6.2151
Å
Cell b
6.2151
Å
Cell c
6.2151
Å
α angle
114.47
°
β angle
114.47
°
γ angle
99.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCuGeS4
Ba
1.00 · 14.3%
Cu
1.00 · 14.3%
Ge
1.00 · 14.3%
S
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0397
eV/atom
Formation energy
-1.2112
eV/atom
Corrected total energy
-35.6880
eV
Raw total energy
-33.0342
eV

Electronic Structure

Indirect band gap
0.1529
eV
Direct band gap
0.3807
eV
DOS at Fermi level
1.8808
Total magnetisation
1.0067
μB

Additional Information

Prototype ID

ABCD4_1101_spg1

Decomposition

Ba2GeS4 GeS11 BaGeS3 Cu3GeS4

Computed at

2025-02-26 04:08:58

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: agm081908486).

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 agm081908486
data_agm081908486
_cell_length_a     6.21505
_cell_length_b     6.21505
_cell_length_c     6.21505
_cell_angle_alpha  114.47220
_cell_angle_beta   114.47220
_cell_angle_gamma  99.87484
_cell_volume       181.01204
_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 0.75000 0.25000 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.25000 0.75000 0.50000 1.00000
  S1 S 0.87040 0.75423 0.44980 1.00000
  S2 S 0.24577 0.69557 0.11617 1.00000
  S3 S 0.30443 0.42060 0.55020 1.00000
  S4 S 0.57940 0.12960 0.88383 1.00000
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