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CaO6

Alexandria ALEX

Alex-ID: agm070440652 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
CaO6
Alex-ID
agm070440652
Elements
2
Sites
28
Space group
P4_332 (#212)
Crystal system
cubic
Volume
491.21
ų
Cell a
7.8902
Å
Cell b
7.8902
Å
Cell c
7.8902
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaO6
Ca
4.00 · 14.3%
O
24.00 · 85.7%

Energy & Stability

Energy above hull
0.0635
eV/atom
Formation energy
-1.2945
eV/atom
Corrected total energy
-163.2499
eV
Raw total energy
-146.3950
eV

Electronic Structure

Indirect band gap
0.0103
eV
Direct band gap
0.0103
eV
DOS at Fermi level
10.5715
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

AB6_396_spg212

Decomposition

CaO8 CaO

Computed at

2024-07-31 06:42:14.137568

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: agm070440652).

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 agm070440652
data_agm070440652
_cell_length_a     7.89022
_cell_length_b     7.89022
_cell_length_c     7.89022
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       491.21038
_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 0.12500 0.12500 0.12500 1.00000
  Ca2 Ca 0.37500 0.87500 0.62500 1.00000
  Ca3 Ca 0.87500 0.62500 0.37500 1.00000
  Ca4 Ca 0.62500 0.37500 0.87500 1.00000
  O1 O 0.23238 0.07928 0.42279 1.00000
  O2 O 0.26762 0.92072 0.92279 1.00000
  O3 O 0.76762 0.57928 0.07721 1.00000
  O4 O 0.73238 0.42072 0.57721 1.00000
  O5 O 0.42279 0.23238 0.07928 1.00000
  O6 O 0.92279 0.26762 0.92072 1.00000
  O7 O 0.07721 0.76762 0.57928 1.00000
  O8 O 0.57721 0.73238 0.42072 1.00000
  O9 O 0.07928 0.42279 0.23238 1.00000
  O10 O 0.92072 0.92279 0.26762 1.00000
  O11 O 0.57928 0.07721 0.76762 1.00000
  O12 O 0.42072 0.57721 0.73238 1.00000
  O13 O 0.32928 0.98238 0.32721 1.00000
  O14 O 0.17072 0.01762 0.82721 1.00000
  O15 O 0.82928 0.51762 0.67279 1.00000
  O16 O 0.67072 0.48238 0.17279 1.00000
  O17 O 0.48238 0.17279 0.67072 1.00000
  O18 O 0.51762 0.67279 0.82928 1.00000
  O19 O 0.01762 0.82721 0.17072 1.00000
  O20 O 0.98238 0.32721 0.32928 1.00000
  O21 O 0.67279 0.82928 0.51762 1.00000
  O22 O 0.17279 0.67072 0.48238 1.00000
  O23 O 0.32721 0.32928 0.98238 1.00000
  O24 O 0.82721 0.17072 0.01762 1.00000
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