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Ba2GeBiS5

Alexandria ALEX

Alex-ID: agm005149461 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Ba2GeBiS5
Alex-ID
agm005149461
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
505.63
ų
Cell a
4.3636
Å
Cell b
9.2734
Å
Cell c
12.8560
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2GeBiS5
Ba
4.00 · 22.2%
Ge
2.00 · 11.1%
Bi
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0327
eV/atom
Formation energy
-1.5374
eV/atom
Corrected total energy
-93.6347
eV
Raw total energy
-87.0001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0121
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

Ba2GeS4 Bi2S3 Bi

Computed at

2023-01-19 13:52:55.459487

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: agm005149461).

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 agm005149461
data_agm005149461
_cell_length_a     4.36363
_cell_length_b     9.27343
_cell_length_c     12.85602
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.60790
_cell_volume       505.62624
_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 0.87199 0.74397 0.83131 1.00000
  Ba2 Ba 0.11587 0.23174 0.68792 1.00000
  Ba3 Ba 0.12801 0.25603 0.33131 1.00000
  Ba4 Ba 0.88413 0.76826 0.18792 1.00000
  Ge1 Ge 0.54980 0.09960 0.93152 1.00000
  Ge2 Ge 0.45020 0.90040 0.43152 1.00000
  Bi1 Bi 0.79671 0.59342 0.53462 1.00000
  Bi2 Bi 0.20329 0.40658 0.03462 1.00000
  S1 S 0.34757 0.69515 0.01085 1.00000
  S2 S 0.67513 0.35025 0.87876 1.00000
  S3 S 0.49590 0.99179 0.77165 1.00000
  S4 S 0.29341 0.58681 0.67389 1.00000
  S5 S 0.97107 0.94215 0.50346 1.00000
  S6 S 0.65243 0.30485 0.51085 1.00000
  S7 S 0.32487 0.64975 0.37876 1.00000
  S8 S 0.50410 0.00821 0.27165 1.00000
  S9 S 0.70659 0.41319 0.17389 1.00000
  S10 S 0.02893 0.05785 0.00346 1.00000
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