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BaGa(CuSe2)2

Alexandria ALEX

Alex-ID: agm004774074 · Space group: I-42m (#121)

Alexandria Database API

Basic Information

Formula
BaGa(CuSe2)2
Alex-ID
agm004774074
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
198.95
ų
Cell a
6.7893
Å
Cell b
6.4551
Å
Cell c
6.4551
Å
α angle
83.87
°
β angle
58.27
°
γ angle
58.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaGa(CuSe2)2
Ba
1.00 · 12.5%
Ga
1.00 · 12.5%
Cu
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0680
eV/atom
Formation energy
-0.7158
eV/atom
Corrected total energy
-32.9608
eV
Raw total energy
-32.9608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6749
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_41_spg42

Decomposition

BaCuSe2 Ba(GaSe2)2 GaCu2Se3 Cu

Computed at

2022-07-13 14:27:37.591496

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: agm004774074).

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 agm004774074
data_agm004774074
_cell_length_a     6.78933
_cell_length_b     6.45508
_cell_length_c     6.45508
_cell_angle_alpha  83.86541
_cell_angle_beta   58.27180
_cell_angle_gamma  58.27180
_cell_volume       198.94958
_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
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.50000 0.74943 0.25057 1.00000
  Cu2 Cu 0.50000 0.25057 0.74943 1.00000
  Se1 Se 0.59723 0.52812 0.87444 1.00000
  Se2 Se 0.40277 0.12556 0.47188 1.00000
  Se3 Se 0.99979 0.47188 0.12556 1.00000
  Se4 Se 0.00021 0.87444 0.52812 1.00000
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