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BaCa(CoO2)4

Alexandria ALEX

Alex-ID: agm005259759 · Space group: P-31m (#162)

Basic Information

Formula
BaCa(CoO2)4
Alex-ID
agm005259759
Elements
4
Sites
14
Space group
P-31m (#162)
Crystal system
trigonal
Volume
199.02
ų
Cell a
5.4199
Å
Cell b
5.4199
Å
Cell c
7.8229
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCa(CoO2)4
Ba
1.00 · 7.1%
Ca
1.00 · 7.1%
Co
4.00 · 28.6%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1208
eV/atom
Formation energy
-1.7915
eV/atom
Corrected total energy
-97.1661
eV
Raw total energy
-84.0518
eV

Electronic Structure

Indirect band gap
0.0354
eV
Direct band gap
0.1261
eV
DOS at Fermi level
3.0765
Total magnetisation
16.0248
μB

Additional Information

Prototype ID

ABC4D8_40_spg162

Decomposition

Co3O4 BaCoO3 CaO

Computed at

2023-05-06 20:00:41.622725

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: agm005259759).

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 agm005259759
data_agm005259759
_cell_length_a     5.41994
_cell_length_b     5.41994
_cell_length_c     7.82288
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       199.01546
_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 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.33333 0.66667 0.76444 1.00000
  Co2 Co 0.66667 0.33333 0.76444 1.00000
  Co3 Co 0.33333 0.66667 0.23556 1.00000
  Co4 Co 0.66667 0.33333 0.23556 1.00000
  O1 O 0.33288 0.33288 0.69862 1.00000
  O2 O 0.66712 0.00000 0.69862 1.00000
  O3 O 0.00000 0.66712 0.69862 1.00000
  O4 O 0.66712 0.66712 0.30138 1.00000
  O5 O 0.00000 0.33288 0.30138 1.00000
  O6 O 0.33288 0.00000 0.30138 1.00000
  O7 O 0.33333 0.66667 0.00000 1.00000
  O8 O 0.66667 0.33333 0.00000 1.00000
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