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Ba4AuSCl2

Alexandria ALEX

Alex-ID: agm004860232 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Ba4AuSCl2
Alex-ID
agm004860232
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
288.25
ų
Cell a
4.5789
Å
Cell b
8.1370
Å
Cell c
8.1663
Å
α angle
71.33
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4AuSCl2
Ba
4.00 · 50.0%
Au
1.00 · 12.5%
S
1.00 · 12.5%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0976
eV/atom
Formation energy
-1.8114
eV/atom
Corrected total energy
-32.0949
eV
Raw total energy
-31.4314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
6.5408
Total magnetisation
1.5327
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Ba3Au2 Ba6S5Cl Ba2Au BaCl2

Computed at

2022-07-19 15:25:02.984078

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: agm004860232).

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 agm004860232
data_agm004860232
_cell_length_a     4.57889
_cell_length_b     8.13695
_cell_length_c     8.16627
_cell_angle_alpha  71.32984
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99969
_cell_volume       288.24968
_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 0.73070 0.76170 1.00000
  Ba2 Ba 1.00000 0.26930 0.23829 1.00000
  Ba3 Ba 0.50000 0.73381 0.25304 1.00000
  Ba4 Ba 0.50000 0.26619 0.74696 1.00000
  Au1 Au 0.00000 0.49999 0.50000 1.00000
  S1 S 0.50000 0.50000 1.00000 1.00000
  Cl1 Cl 0.00000 0.00000 1.00000 1.00000
  Cl2 Cl 0.50000 0.00000 0.50000 1.00000
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