Navigation

HEAS Data Platform · Materials Science Database

Ba2CoCu2(SO)2

Alexandria ALEX

Alex-ID: agm005503278 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba2CoCu2(SO)2
Alex-ID
agm005503278
Elements
5
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
158.32
ų
Cell a
10.3233
Å
Cell b
10.3233
Å
Cell c
10.3233
Å
α angle
157.70
°
β angle
157.70
°
γ angle
31.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2CoCu2(SO)2
Ba
2.00 · 22.2%
Co
1.00 · 11.1%
Cu
2.00 · 22.2%
S
2.00 · 22.2%
O
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2056
eV/atom
Formation energy
-1.5381
eV/atom
Corrected total energy
-51.3030
eV
Raw total energy
-46.6975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5679
Total magnetisation
2.7195
μB

Additional Information

Prototype ID

AB2C2D2E2_0_spg139

Decomposition

BaSO4 BaS Cu Co

Computed at

2023-03-19 14:38:13.986492

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: agm005503278).

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 agm005503278
data_agm005503278
_cell_length_a     10.32332
_cell_length_b     10.32332
_cell_length_c     10.32332
_cell_angle_alpha  157.69755
_cell_angle_beta   157.69755
_cell_angle_gamma  31.74622
_cell_volume       158.32281
_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 0.59705 0.59705 0.00000 1.00000
  Ba2 Ba 0.40295 0.40295 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.75000 0.25000 0.50000 1.00000
  Cu2 Cu 0.25000 0.75000 0.50000 1.00000
  S1 S 0.81846 0.81846 0.00000 1.00000
  S2 S 0.18154 0.18154 0.00000 1.00000
  O1 O 0.00000 0.50000 0.50000 1.00000
  O2 O 0.50000 0.00000 0.50000 1.00000
Get direct link