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CaMn2O4

Alexandria ALEX

Alex-ID: agm005236708 · Space group: C2/m (#12)

Basic Information

Formula
CaMn2O4
Alex-ID
agm005236708
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
181.69
ų
Cell a
8.0554
Å
Cell b
8.0554
Å
Cell c
9.3263
Å
α angle
57.83
°
β angle
57.83
°
γ angle
20.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMn2O4
Ca
2.00 · 14.3%
Mn
4.00 · 28.6%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1182
eV/atom
Formation energy
-2.3208
eV/atom
Corrected total energy
-112.8388
eV
Raw total energy
-100.4971
eV

Electronic Structure

Indirect band gap
0.7970
eV
Direct band gap
1.3298
eV
DOS at Fermi level
-0.0336
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

AB2C4_762_spg8

Decomposition

CaMn2O4

Computed at

2023-05-06 20:20:06.451678

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: agm005236708).

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 agm005236708
data_agm005236708
_cell_length_a     8.05538
_cell_length_b     8.05538
_cell_length_c     9.32625
_cell_angle_alpha  57.82750
_cell_angle_beta   57.82750
_cell_angle_gamma  20.92228
_cell_volume       181.68632
_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 0.38992 0.38992 0.15597 1.00000
  Ca2 Ca 0.60646 0.60646 0.82257 1.00000
  Mn1 Mn 0.57484 0.57484 0.19700 1.00000
  Mn2 Mn 0.16384 0.16384 0.44693 1.00000
  Mn3 Mn 0.83252 0.83252 0.53163 1.00000
  Mn4 Mn 0.42152 0.42152 0.78156 1.00000
  O1 O 0.87431 0.87431 0.71108 1.00000
  O2 O 0.41576 0.41576 0.38274 1.00000
  O3 O 0.58063 0.58063 0.59579 1.00000
  O4 O 0.12211 0.12211 0.26743 1.00000
  O5 O 0.05228 0.05228 0.06717 1.00000
  O6 O 0.76462 0.76462 0.32736 1.00000
  O7 O 0.94409 0.94409 0.91139 1.00000
  O8 O 0.23176 0.23176 0.65122 1.00000
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