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BaAc2CuS5

Alexandria ALEX

Alex-ID: agm005176508 · Space group: I4/mcm (#140)

Basic Information

Formula
BaAc2CuS5
Alex-ID
agm005176508
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
460.09
ų
Cell a
8.1867
Å
Cell b
8.1867
Å
Cell c
8.9798
Å
α angle
117.12
°
β angle
117.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAc2CuS5
Ba
2.00 · 11.1%
Ac
4.00 · 22.2%
Cu
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0264
eV/atom
Formation energy
-2.0675
eV/atom
Corrected total energy
-107.0890
eV
Raw total energy
-100.4544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
16.0372
Total magnetisation
0.0050
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

Ba(AcS2)2 AcS2 Ba(CuS)3

Computed at

2023-01-19 13:53:34.870854

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: agm005176508).

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 agm005176508
data_agm005176508
_cell_length_a     8.18668
_cell_length_b     8.18668
_cell_length_c     8.97976
_cell_angle_alpha  117.11903
_cell_angle_beta   117.11903
_cell_angle_gamma  90.00000
_cell_volume       460.08935
_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 0.25000 0.25000 0.50000 1.00000
  Ba2 Ba 0.75000 0.75000 0.50000 1.00000
  Ac1 Ac 0.16209 0.33791 0.00000 1.00000
  Ac2 Ac 0.66209 0.16209 0.00000 1.00000
  Ac3 Ac 0.33791 0.83791 1.00000 1.00000
  Ac4 Ac 0.83791 0.66209 0.00000 1.00000
  Cu1 Cu 0.25000 0.75000 0.50000 1.00000
  Cu2 Cu 0.75000 0.25000 0.50000 1.00000
  S1 S 0.99222 0.49222 0.27693 1.00000
  S2 S 0.71529 0.21529 0.72307 1.00000
  S3 S 0.00778 0.50778 0.72307 1.00000
  S4 S 0.21529 0.00778 0.72307 1.00000
  S5 S 0.50778 0.71529 0.72307 1.00000
  S6 S 0.78471 0.99222 0.27693 1.00000
  S7 S 0.49222 0.28471 0.27693 1.00000
  S8 S 0.28471 0.78471 0.27693 1.00000
  S9 S 0.50000 0.50000 0.00000 1.00000
  S10 S 0.00000 0.00000 0.00000 1.00000
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