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Ba(CoSe)2

Alexandria ALEX

Alex-ID: agm002917536 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba(CoSe)2
Alex-ID
agm002917536
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
100.58
ų
Cell a
4.5657
Å
Cell b
4.5657
Å
Cell c
5.8053
Å
α angle
66.84
°
β angle
66.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(CoSe)2
Co
2.00 · 40.0%
Ba
1.00 · 20.0%
Se
2.00 · 40.0%

Energy & Stability

Energy above hull
0.5421
eV/atom
Formation energy
-0.3897
eV/atom
Corrected total energy
-25.1000
eV
Raw total energy
-25.1000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2043
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Co9Se8 Co BaSe

Computed at

2017-11-02 20:32:40

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: agm002917536).

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 agm002917536
data_agm002917536
_cell_length_a     4.56571
_cell_length_b     4.56571
_cell_length_c     5.80526
_cell_angle_alpha  66.84379
_cell_angle_beta   66.84379
_cell_angle_gamma  90.00000
_cell_volume       100.57525
_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
  Co1 Co 0.33872 0.33872 0.32257 1.00000
  Co2 Co 0.66128 0.66128 0.67743 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.75000 0.25000 0.50000 1.00000
  Se2 Se 0.25000 0.75000 0.50000 1.00000
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