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CaMnO2

Alexandria ALEX

Alex-ID: agm005265128 · Space group: Fd-3m (#227)

Basic Information

Formula
CaMnO2
Alex-ID
agm005265128
Elements
3
Sites
16
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
203.17
ų
Cell a
6.5987
Å
Cell b
6.5987
Å
Cell c
6.5987
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMnO2
Ca
4.00 · 25.0%
Mn
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
-2.6218
eV/atom
Corrected total energy
-126.3003
eV
Raw total energy
-113.9586
eV

Electronic Structure

Indirect band gap
2.2349
eV
Direct band gap
2.5919
eV
DOS at Fermi level
0.0000
Total magnetisation
20.0000
μB

Additional Information

Prototype ID

ABC2_112_spg227

Decomposition

MnO CaO

Computed at

2023-05-07 08:08:58.739377

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: agm005265128).

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 agm005265128
data_agm005265128
_cell_length_a     6.59874
_cell_length_b     6.59874
_cell_length_c     6.59874
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       203.17382
_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 0.62500 0.62500 0.62500 1.00000
  Ca2 Ca 0.12500 0.62500 0.62500 1.00000
  Ca3 Ca 0.62500 0.62500 0.12500 1.00000
  Ca4 Ca 0.62500 0.12500 0.62500 1.00000
  Mn1 Mn 0.62500 0.12500 0.12500 1.00000
  Mn2 Mn 0.12500 0.12500 0.62500 1.00000
  Mn3 Mn 0.12500 0.62500 0.12500 1.00000
  Mn4 Mn 0.12500 0.12500 0.12500 1.00000
  O1 O 0.87898 0.87898 0.87898 1.00000
  O2 O 0.87898 0.36305 0.87898 1.00000
  O3 O 0.87898 0.87898 0.36305 1.00000
  O4 O 0.36305 0.87898 0.87898 1.00000
  O5 O 0.37102 0.88695 0.37102 1.00000
  O6 O 0.37102 0.37102 0.37102 1.00000
  O7 O 0.88695 0.37102 0.37102 1.00000
  O8 O 0.37102 0.37102 0.88695 1.00000
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