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Ba2Co

Alexandria ALEX

Alex-ID: agm005441601 · Space group: I4_1/amd (#141)

Basic Information

Formula
Ba2Co
Alex-ID
agm005441601
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
233.65
ų
Cell a
16.0074
Å
Cell b
16.0074
Å
Cell c
16.0074
Å
α angle
166.19
°
β angle
166.19
°
γ angle
19.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Co
Ba
4.00 · 66.7%
Co
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4513
eV/atom
Formation energy
0.4513
eV/atom
Corrected total energy
-19.2307
eV
Raw total energy
-19.2306
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6588
Total magnetisation
1.4319
μB

Additional Information

Prototype ID

AB2_62_spg141

Decomposition

Co Ba

Computed at

2023-03-22 19:02:56.223617

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: agm005441601).

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 agm005441601
data_agm005441601
_cell_length_a     16.00741
_cell_length_b     16.00741
_cell_length_c     16.00741
_cell_angle_alpha  166.19118
_cell_angle_beta   166.19118
_cell_angle_gamma  19.57648
_cell_volume       233.64643
_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 0.55807 0.55807 0.00000 1.00000
  Ba2 Ba 0.19193 0.69193 0.50000 1.00000
  Ba3 Ba 0.44193 0.44193 0.00000 1.00000
  Ba4 Ba 0.30807 0.80807 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.75000 0.25000 0.50000 1.00000
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