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BaCo2

Alexandria ALEX

Alex-ID: agm005441597 · Space group: I4_1/amd (#141)

Basic Information

Formula
BaCo2
Alex-ID
agm005441597
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
134.75
ų
Cell a
7.4844
Å
Cell b
7.4844
Å
Cell c
7.4844
Å
α angle
145.37
°
β angle
145.37
°
γ angle
49.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCo2
Ba
2.00 · 33.3%
Co
4.00 · 66.7%

Energy & Stability

Energy above hull
0.5065
eV/atom
Formation energy
0.5065
eV/atom
Corrected total energy
-29.3018
eV
Raw total energy
-29.3018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
7.7534
Total magnetisation
5.3192
μB

Additional Information

Prototype ID

AB2_232_spg141

Decomposition

Co Ba

Computed at

2023-03-20 14:20:19.567347

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: agm005441597).

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 agm005441597
data_agm005441597
_cell_length_a     7.48441
_cell_length_b     7.48441
_cell_length_c     7.48441
_cell_angle_alpha  145.36996
_cell_angle_beta   145.36996
_cell_angle_gamma  49.78355
_cell_volume       134.75041
_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 0.50000 0.50000 0.00000 1.00000
  Ba2 Ba 0.25000 0.75000 0.50000 1.00000
  Co1 Co 0.91614 0.91614 0.00000 1.00000
  Co2 Co 0.83386 0.33386 0.50000 1.00000
  Co3 Co 0.08386 0.08386 0.00000 1.00000
  Co4 Co 0.66614 0.16614 0.50000 1.00000
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