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CaMn4FeO8

Alexandria ALEX

Alex-ID: agm004917841 · Space group: R3m (#160)

Basic Information

Formula
CaMn4FeO8
Alex-ID
agm004917841
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
171.65
ų
Cell a
6.2774
Å
Cell b
6.2774
Å
Cell c
6.1996
Å
α angle
59.58
°
β angle
59.58
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMn4FeO8
Ca
1.00 · 7.1%
Mn
4.00 · 28.6%
Fe
1.00 · 7.1%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0952
eV/atom
Formation energy
-2.1279
eV/atom
Corrected total energy
-116.5998
eV
Raw total energy
-101.5251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0454
eV
DOS at Fermi level
6.5505
Total magnetisation
22.0000
μB

Additional Information

Prototype ID

ABC4D8_5_spg160

Decomposition

CaMn2O4 Mn(FeO2)2 Mn3O4

Computed at

2022-07-02 14:03:55.474926

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: agm004917841).

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 agm004917841
data_agm004917841
_cell_length_a     6.27741
_cell_length_b     6.27741
_cell_length_c     6.19963
_cell_angle_alpha  59.58407
_cell_angle_beta   59.58407
_cell_angle_gamma  60.00000
_cell_volume       171.65352
_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 0.37778 0.37778 0.86667 1.00000
  Mn1 Mn 0.62472 0.62472 0.12585 1.00000
  Mn2 Mn 0.00099 0.49828 0.49974 1.00000
  Mn3 Mn 0.49828 0.00099 0.49974 1.00000
  Mn4 Mn 0.00099 0.00099 0.49974 1.00000
  Fe1 Fe 0.00117 0.00117 0.99648 1.00000
  O1 O 0.22994 0.80541 0.73471 1.00000
  O2 O 0.80541 0.22994 0.73471 1.00000
  O3 O 0.22994 0.22994 0.73471 1.00000
  O4 O 0.23367 0.23367 0.29898 1.00000
  O5 O 0.76286 0.21026 0.26402 1.00000
  O6 O 0.21026 0.76286 0.26402 1.00000
  O7 O 0.76286 0.76286 0.26402 1.00000
  O8 O 0.76113 0.76113 0.71660 1.00000
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