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BaCo2

Alexandria ALEX

Alex-ID: agm002143751 · Space group: C2/c (#15)

Basic Information

Formula
BaCo2
Alex-ID
agm002143751
Elements
2
Sites
6
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
147.29
ų
Cell a
4.2823
Å
Cell b
6.1217
Å
Cell c
6.1217
Å
α angle
99.39
°
β angle
76.27
°
γ angle
76.27
°

Composition

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

Energy & Stability

Energy above hull
0.4112
eV/atom
Formation energy
0.4112
eV/atom
Corrected total energy
-29.8732
eV
Raw total energy
-29.8732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
6.4561
Total magnetisation
5.4242
μB

Additional Information

Prototype ID

AB2_1571_spg15

Decomposition

Co Ba

Computed at

2023-03-25 00:34:56.527826

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: agm002143751).

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 agm002143751
data_agm002143751
_cell_length_a     4.28232
_cell_length_b     6.12173
_cell_length_c     6.12173
_cell_angle_alpha  99.38591
_cell_angle_beta   76.26694
_cell_angle_gamma  76.26694
_cell_volume       147.28647
_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
  Co1 Co 0.54832 0.60325 0.18210 1.00000
  Co2 Co 0.45168 0.39675 0.81790 1.00000
  Co3 Co 0.04832 0.68210 0.10325 1.00000
  Co4 Co 0.95168 0.31790 0.89675 1.00000
  Ba1 Ba 0.75000 0.80889 0.69111 1.00000
  Ba2 Ba 0.25000 0.19111 0.30889 1.00000
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