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BaCo

Alexandria ALEX

Alex-ID: agm005450036 · Space group: Cm (#8)

Basic Information

Formula
BaCo
Alex-ID
agm005450036
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
190.47
ų
Cell a
6.3571
Å
Cell b
6.3571
Å
Cell c
9.0914
Å
α angle
62.29
°
β angle
62.29
°
γ angle
36.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCo
Ba
3.00 · 50.0%
Co
3.00 · 50.0%

Energy & Stability

Energy above hull
0.4083
eV/atom
Formation energy
0.4083
eV/atom
Corrected total energy
-24.6895
eV
Raw total energy
-24.6895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
8.5033
Total magnetisation
3.9416
μB

Additional Information

Prototype ID

AB_1635_spg8

Decomposition

Co Ba

Computed at

2023-03-20 15:46:59.274706

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: agm005450036).

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 agm005450036
data_agm005450036
_cell_length_a     6.35709
_cell_length_b     6.35709
_cell_length_c     9.09139
_cell_angle_alpha  62.29371
_cell_angle_beta   62.29371
_cell_angle_gamma  36.47943
_cell_volume       190.47214
_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 0.98321 0.98321 0.85056 1.00000
  Ba2 Ba 0.62298 0.62298 0.13009 1.00000
  Ba3 Ba 0.35404 0.35404 0.54743 1.00000
  Co1 Co 0.32552 0.32552 0.19409 1.00000
  Co2 Co 0.13117 0.13117 0.43163 1.00000
  Co3 Co 0.74975 0.74975 0.34619 1.00000
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