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BaCuSO

Alexandria ALEX

Alex-ID: agm005491229 · Space group: Cmcm (#63)

Basic Information

Formula
BaCuSO
Alex-ID
agm005491229
Elements
4
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
154.89
ų
Cell a
6.6679
Å
Cell b
6.6679
Å
Cell c
6.1414
Å
α angle
90.00
°
β angle
90.00
°
γ angle
145.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCuSO
Ba
2.00 · 25.0%
Cu
2.00 · 25.0%
S
2.00 · 25.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2521
eV/atom
Formation energy
-1.7095
eV/atom
Corrected total energy
-44.0129
eV
Raw total energy
-41.2813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5610
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD_3_spg63

Decomposition

BaS BaSO4 Cu

Computed at

2023-03-19 03:01:14.542328

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: agm005491229).

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 agm005491229
data_agm005491229
_cell_length_a     6.66787
_cell_length_b     6.66787
_cell_length_c     6.14137
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.44007
_cell_volume       154.89148
_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 0.89537 0.10463 0.75000 1.00000
  Ba2 Ba 0.10463 0.89537 0.25000 1.00000
  Cu1 Cu 0.39707 0.60293 0.25000 1.00000
  Cu2 Cu 0.60293 0.39707 0.75000 1.00000
  S1 S 0.81439 0.18561 0.25000 1.00000
  S2 S 0.18561 0.81439 0.75000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.50000 0.50000 0.00000 1.00000
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