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Ca3V2CoO9

Alexandria ALEX

Alex-ID: agm011067656 · Space group: P-3m1 (#164)

Basic Information

Formula
Ca3V2CoO9
Alex-ID
agm011067656
Elements
4
Sites
15
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
166.87
ų
Cell a
5.3897
Å
Cell b
5.3897
Å
Cell c
6.6331
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3V2CoO9
Ca
3.00 · 20.0%
V
2.00 · 13.3%
Co
1.00 · 6.7%
O
9.00 · 60.0%

Energy & Stability

Energy above hull
0.1899
eV/atom
Formation energy
-2.5981
eV/atom
Corrected total energy
-114.9631
eV
Raw total energy
-103.4044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5654
Total magnetisation
1.0009
μB

Additional Information

Prototype ID

AB2C3D9_0_spg164

Decomposition

Ca3V2O8 CoO

Computed at

2024-06-24 11:37:39.697252

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: agm011067656).

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 agm011067656
data_agm011067656
_cell_length_a     5.38968
_cell_length_b     5.38968
_cell_length_c     6.63305
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       166.86709
_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 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.33333 0.66667 0.68571 1.00000
  Ca3 Ca 0.66667 0.33333 0.31429 1.00000
  V1 V 0.33333 0.66667 0.18361 1.00000
  V2 V 0.66667 0.33333 0.81639 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  O1 O 0.66357 0.83179 0.32746 1.00000
  O2 O 0.16821 0.83179 0.32746 1.00000
  O3 O 0.16821 0.33643 0.32746 1.00000
  O4 O 0.33643 0.16821 0.67254 1.00000
  O5 O 0.83179 0.16821 0.67254 1.00000
  O6 O 0.83179 0.66357 0.67254 1.00000
  O7 O 0.50000 0.50000 0.00000 1.00000
  O8 O 0.50000 0.00000 0.00000 1.00000
  O9 O 0.00000 0.50000 0.00000 1.00000
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