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Ba3Co2

Alexandria ALEX

Alex-ID: agm005507904 · Space group: Fdd2 (#43)

Basic Information

Formula
Ba3Co2
Alex-ID
agm005507904
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
345.50
ų
Cell a
10.1232
Å
Cell b
8.8083
Å
Cell c
7.0340
Å
α angle
78.56
°
β angle
58.52
°
γ angle
42.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Co2
Ba
6.00 · 60.0%
Co
4.00 · 40.0%

Energy & Stability

Energy above hull
0.5866
eV/atom
Formation energy
0.5866
eV/atom
Corrected total energy
-34.1653
eV
Raw total energy
-34.1653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
20.6826
Total magnetisation
3.3698
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

Co Ba

Computed at

2023-03-20 05:16:17.010523

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: agm005507904).

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 agm005507904
data_agm005507904
_cell_length_a     10.12322
_cell_length_b     8.80827
_cell_length_c     7.03396
_cell_angle_alpha  78.55748
_cell_angle_beta   58.51880
_cell_angle_gamma  42.92372
_cell_volume       345.50373
_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 0.69248 0.73414 0.14610 1.00000
  Ba2 Ba 0.42728 0.14610 0.73414 1.00000
  Ba3 Ba 0.10390 0.82272 0.55752 1.00000
  Ba4 Ba 0.51586 0.55752 0.82272 1.00000
  Ba5 Ba 0.08449 0.41551 0.41551 1.00000
  Ba6 Ba 0.83449 0.16551 0.16551 1.00000
  Co1 Co 0.57773 0.17310 0.03116 1.00000
  Co2 Co 0.21802 0.03116 0.17310 1.00000
  Co3 Co 0.21884 0.03198 0.67227 1.00000
  Co4 Co 0.07690 0.67227 0.03198 1.00000
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