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CaCoO2

Alexandria ALEX

Alex-ID: agm005253679 · Space group: P1 (#1)

Basic Information

Formula
CaCoO2
Alex-ID
agm005253679
Elements
3
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
223.16
ų
Cell a
3.2572
Å
Cell b
8.3152
Å
Cell c
9.0237
Å
α angle
106.05
°
β angle
103.20
°
γ angle
98.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCoO2
Ca
4.00 · 25.0%
Co
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1173
eV/atom
Formation energy
-2.1828
eV/atom
Corrected total energy
-111.0943
eV
Raw total energy
-97.9800
eV

Electronic Structure

Indirect band gap
1.6494
eV
Direct band gap
1.6749
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0074
μB

Additional Information

Prototype ID

ABC2_8727_spg1

Decomposition

CoO CaO

Computed at

2023-05-07 11:49:43.501946

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: agm005253679).

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 agm005253679
data_agm005253679
_cell_length_a     3.25717
_cell_length_b     8.31520
_cell_length_c     9.02367
_cell_angle_alpha  106.04811
_cell_angle_beta   103.19832
_cell_angle_gamma  98.10536
_cell_volume       223.16140
_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
  Ca1 Ca 0.91668 0.89737 0.26549 1.00000
  Ca2 Ca 0.82926 0.37478 0.80515 1.00000
  Ca3 Ca 0.89674 0.16033 0.06409 1.00000
  Ca4 Ca 0.62027 0.31047 0.44405 1.00000
  Co1 Co 0.71368 0.51874 0.16059 1.00000
  Co2 Co 0.44350 0.66042 0.41658 1.00000
  Co3 Co 0.11677 0.02451 0.68233 1.00000
  Co4 Co 0.36583 0.73137 0.70989 1.00000
  O1 O 0.16217 0.22615 0.60711 1.00000
  O2 O 0.44533 0.06973 0.21542 1.00000
  O3 O 0.07973 0.42589 0.31905 1.00000
  O4 O 0.29189 0.67664 0.18212 1.00000
  O5 O 0.41535 0.32448 0.97391 1.00000
  O6 O 0.03891 0.80334 0.49803 1.00000
  O7 O 0.80046 0.59187 0.69637 1.00000
  O8 O 0.67104 0.97830 0.79916 1.00000
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