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BaInCo

Alexandria ALEX

Alex-ID: agm002265086 · Space group: P2_13 (#198)

Basic Information

Formula
BaInCo
Alex-ID
agm002265086
Elements
3
Sites
12
Space group
P2_13 (#198)
Crystal system
cubic
Volume
344.63
ų
Cell a
7.0110
Å
Cell b
7.0110
Å
Cell c
7.0110
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaInCo
Co
4.00 · 33.3%
Ba
4.00 · 33.3%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3677
eV/atom
Formation energy
0.0983
eV/atom
Corrected total energy
-46.0857
eV
Raw total energy
-46.0857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2625
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_14_spg198

Decomposition

BaIn Co

Computed at

2018-10-31 07:41:43

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: agm002265086).

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 agm002265086
data_agm002265086
_cell_length_a     7.01105
_cell_length_b     7.01105
_cell_length_c     7.01105
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       344.62658
_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 0.42440 0.42440 0.42440 1.00000
  Co2 Co 0.07560 0.57560 0.92440 1.00000
  Co3 Co 0.92440 0.07560 0.57560 1.00000
  Co4 Co 0.57560 0.92440 0.07560 1.00000
  Ba1 Ba 0.16459 0.16459 0.16459 1.00000
  Ba2 Ba 0.66459 0.33541 0.83541 1.00000
  Ba3 Ba 0.33541 0.83541 0.66459 1.00000
  Ba4 Ba 0.83541 0.66459 0.33541 1.00000
  In1 In 0.34528 0.65472 0.15472 1.00000
  In2 In 0.15472 0.34528 0.65472 1.00000
  In3 In 0.65472 0.15472 0.34528 1.00000
  In4 In 0.84528 0.84528 0.84528 1.00000
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