Navigation

HEAS Data Platform · Materials Science Database

Ba4AcS5

Alexandria ALEX

Alex-ID: agm056567653 · Space group: C2/m (#12)

Basic Information

Formula
Ba4AcS5
Alex-ID
agm056567653
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
322.13
ų
Cell a
7.8036
Å
Cell b
7.8036
Å
Cell c
11.0385
Å
α angle
61.73
°
β angle
118.27
°
γ angle
146.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4AcS5
Ba
4.00 · 40.0%
Ac
1.00 · 10.0%
S
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-2.4002
eV/atom
Corrected total energy
-56.4385
eV
Raw total energy
-53.1212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1924
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_122_spg8

Decomposition

Ba2AcS3 Ba5AcS6

Computed at

2025-03-09 07:58:57

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: agm056567653).

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 agm056567653
data_agm056567653
_cell_length_a     7.80357
_cell_length_b     7.80357
_cell_length_c     11.03846
_cell_angle_alpha  61.72647
_cell_angle_beta   118.27353
_cell_angle_gamma  146.53686
_cell_volume       322.13417
_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 0.39741 0.60259 0.59641 1.00000
  Ba2 Ba 0.80280 0.19720 0.19881 1.00000
  Ba3 Ba 0.19720 0.80280 0.80119 1.00000
  Ba4 Ba 0.60259 0.39741 0.40359 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  S1 S 0.80653 0.19347 0.71385 1.00000
  S2 S 0.19347 0.80653 0.28615 1.00000
  S3 S 0.59165 0.40835 0.90652 1.00000
  S4 S 0.00000 0.00000 0.50000 1.00000
  S5 S 0.40835 0.59165 0.09348 1.00000
Get direct link