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BaCu2SbSe4

Alexandria ALEX

Alex-ID: agm004774089 · Space group: I222 (#23)

Alexandria Database API

Basic Information

Formula
BaCu2SbSe4
Alex-ID
agm004774089
Elements
4
Sites
8
Space group
I222 (#23)
Crystal system
orthorhombic
Volume
227.90
ų
Cell a
6.7351
Å
Cell b
6.7303
Å
Cell c
6.7303
Å
α angle
71.77
°
β angle
59.98
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCu2SbSe4
Ba
1.00 · 12.5%
Cu
2.00 · 25.0%
Sb
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1001
eV/atom
Formation energy
-0.5535
eV/atom
Corrected total energy
-32.7558
eV
Raw total energy
-32.7558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3408
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_368_spg23

Decomposition

BaCuSe2 Cu3Se2 Ba(SbSe2)2

Computed at

2022-07-13 14:28:40.556304

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: agm004774089).

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 agm004774089
data_agm004774089
_cell_length_a     6.73509
_cell_length_b     6.73026
_cell_length_c     6.73026
_cell_angle_alpha  71.77420
_cell_angle_beta   59.97623
_cell_angle_gamma  59.97623
_cell_volume       227.90311
_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 0.00000 0.00000 1.00000
  Cu1 Cu 0.15597 0.34403 0.34403 1.00000
  Cu2 Cu 0.84403 0.65597 0.65597 1.00000
  Sb1 Sb 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.44870 0.12914 0.49961 1.00000
  Se2 Se 0.07745 0.87086 0.50039 1.00000
  Se3 Se 0.92255 0.49961 0.12914 1.00000
  Se4 Se 0.55130 0.50039 0.87086 1.00000
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