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CaMn2O5

Alexandria ALEX

Alex-ID: agm005252452 · Space group: Cmcm (#63)

Basic Information

Formula
CaMn2O5
Alex-ID
agm005252452
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
235.12
ų
Cell a
5.7543
Å
Cell b
5.7543
Å
Cell c
11.4543
Å
α angle
90.00
°
β angle
90.00
°
γ angle
141.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMn2O5
Ca
2.00 · 12.5%
Mn
4.00 · 25.0%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.3056
eV/atom
Formation energy
-1.9857
eV/atom
Corrected total energy
-122.0364
eV
Raw total energy
-108.2901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
5.1312
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

AB2C5_3_spg63

Decomposition

MnO2 Ca2Mn3O8

Computed at

2023-05-07 09:39:47.497980

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: agm005252452).

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 agm005252452
data_agm005252452
_cell_length_a     5.75433
_cell_length_b     5.75433
_cell_length_c     11.45434
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  141.69059
_cell_volume       235.11872
_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 0.07942 0.92058 0.75000 1.00000
  Ca2 Ca 0.92058 0.07942 0.25000 1.00000
  Mn1 Mn 0.77709 0.22291 0.59748 1.00000
  Mn2 Mn 0.22291 0.77709 0.40252 1.00000
  Mn3 Mn 0.22291 0.77709 0.09748 1.00000
  Mn4 Mn 0.77709 0.22291 0.90252 1.00000
  O1 O 0.29495 0.70505 0.25000 1.00000
  O2 O 0.70505 0.29495 0.75000 1.00000
  O3 O 0.76651 0.23349 0.07577 1.00000
  O4 O 0.23349 0.76651 0.92423 1.00000
  O5 O 0.23349 0.76651 0.57577 1.00000
  O6 O 0.76651 0.23349 0.42423 1.00000
  O7 O 0.93287 0.06713 0.61702 1.00000
  O8 O 0.06713 0.93287 0.38298 1.00000
  O9 O 0.93287 0.06713 0.88298 1.00000
  O10 O 0.06713 0.93287 0.11702 1.00000
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