Navigation

HEAS Data Platform · Materials Science Database

Ba2SbAuS5

Alexandria ALEX

Alex-ID: agm005158985 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ba2SbAuS5
Alex-ID
agm005158985
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
484.68
ų
Cell a
4.1477
Å
Cell b
10.1352
Å
Cell c
11.7787
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2SbAuS5
Ba
4.00 · 22.2%
Sb
2.00 · 11.1%
Au
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1190
eV/atom
Formation energy
-1.3150
eV/atom
Corrected total energy
-87.4354
eV
Raw total energy
-80.8008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0545
eV
DOS at Fermi level
6.0405
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_224_spg36

Decomposition

BaS2 Ba3Sb2S7 Au2S

Computed at

2023-01-19 13:53:23.739033

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: agm005158985).

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 agm005158985
data_agm005158985
_cell_length_a     4.14770
_cell_length_b     10.13520
_cell_length_c     11.77875
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.80718
_cell_volume       484.67605
_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 0.88381 0.76761 0.80756 1.00000
  Ba2 Ba 0.11934 0.23868 0.71951 1.00000
  Ba3 Ba 0.11619 0.23239 0.30756 1.00000
  Ba4 Ba 0.88066 0.76132 0.21951 1.00000
  Sb1 Sb 0.77221 0.54441 0.51478 1.00000
  Sb2 Sb 0.22779 0.45559 0.01478 1.00000
  Au1 Au 0.55399 0.10799 0.94969 1.00000
  Au2 Au 0.44601 0.89201 0.44969 1.00000
  S1 S 0.35484 0.70969 0.01410 1.00000
  S2 S 0.72433 0.44865 0.86472 1.00000
  S3 S 0.50071 0.00141 0.76655 1.00000
  S4 S 0.27836 0.55672 0.66211 1.00000
  S5 S 0.90853 0.81707 0.52494 1.00000
  S6 S 0.64516 0.29031 0.51410 1.00000
  S7 S 0.27567 0.55135 0.36472 1.00000
  S8 S 0.49929 0.99859 0.26655 1.00000
  S9 S 0.72164 0.44328 0.16211 1.00000
  S10 S 0.09147 0.18293 0.02494 1.00000
Get direct link