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Ba8Co

Alexandria ALEX

Alex-ID: agm005504190 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba8Co
Alex-ID
agm005504190
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
489.36
ų
Cell a
10.6554
Å
Cell b
10.6554
Å
Cell c
10.6554
Å
α angle
92.57
°
β angle
92.57
°
γ angle
155.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8Co
Ba
8.00 · 88.9%
Co
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2558
eV/atom
Formation energy
0.2558
eV/atom
Corrected total energy
-20.2039
eV
Raw total energy
-20.2039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.5270
Total magnetisation
0.5547
μB

Additional Information

Prototype ID

AB8_3_spg139

Decomposition

Co Ba

Computed at

2023-03-20 08:36:54.934233

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: agm005504190).

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 agm005504190
data_agm005504190
_cell_length_a     10.65541
_cell_length_b     10.65541
_cell_length_c     10.65541
_cell_angle_alpha  92.56977
_cell_angle_beta   92.56977
_cell_angle_gamma  155.55076
_cell_volume       489.36295
_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 0.36542 0.63458 0.00000 1.00000
  Ba2 Ba 0.63458 0.36542 0.00000 1.00000
  Ba3 Ba 0.00000 0.33509 0.33509 1.00000
  Ba4 Ba 0.63458 0.63458 0.26915 1.00000
  Ba5 Ba 0.33509 0.00000 0.33509 1.00000
  Ba6 Ba 0.36542 0.36542 0.73085 1.00000
  Ba7 Ba 0.00000 0.66491 0.66491 1.00000
  Ba8 Ba 0.66491 0.00000 0.66491 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
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