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Ba4CoSe

Alexandria ALEX

Alex-ID: agm005479701 · Space group: F-43m (#216)

Basic Information

Formula
Ba4CoSe
Alex-ID
agm005479701
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
248.47
ų
Cell a
7.0566
Å
Cell b
7.0566
Å
Cell c
7.0566
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4CoSe
Ba
4.00 · 66.7%
Co
1.00 · 16.7%
Se
1.00 · 16.7%

Energy & Stability

Energy above hull
1.2711
eV/atom
Formation energy
0.5883
eV/atom
Corrected total energy
-14.7755
eV
Raw total energy
-14.7755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1532
Total magnetisation
0.8836
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Ba Co BaSe

Computed at

2023-03-20 15:07:10.817506

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: agm005479701).

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 agm005479701
data_agm005479701
_cell_length_a     7.05664
_cell_length_b     7.05664
_cell_length_c     7.05664
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       248.47321
_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 0.87596 0.37468 0.37468 1.00000
  Ba2 Ba 0.37468 0.37468 0.87596 1.00000
  Ba3 Ba 0.37468 0.87596 0.37468 1.00000
  Ba4 Ba 0.37468 0.37468 0.37468 1.00000
  Co1 Co 0.75000 0.75000 0.75000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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