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CaMn2O5

Alexandria ALEX

Alex-ID: agm005222792 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
CaMn2O5
Alex-ID
agm005222792
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
199.31
ų
Cell a
3.6944
Å
Cell b
4.6664
Å
Cell c
11.5609
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

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
0.1979
eV/atom
Formation energy
-2.0934
eV/atom
Corrected total energy
-123.7584
eV
Raw total energy
-110.0120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0223
eV
DOS at Fermi level
4.3731
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

AB2C5_18_spg59

Decomposition

MnO2 Ca2Mn3O8

Computed at

2023-05-07 09:29:36.964414

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: agm005222792).

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 agm005222792
data_agm005222792
_cell_length_a     3.69438
_cell_length_b     4.66644
_cell_length_c     11.56093
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       199.30564
_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 0.50000 0.93148 0.00000 1.00000
  Ca2 Ca 0.00000 0.06852 0.50000 1.00000
  Mn1 Mn 0.00000 0.44776 0.84716 1.00000
  Mn2 Mn 0.50000 0.55224 0.65284 1.00000
  Mn3 Mn 0.50000 0.55224 0.34716 1.00000
  Mn4 Mn 0.00000 0.44776 0.15284 1.00000
  O1 O 0.50000 0.41989 0.50000 1.00000
  O2 O 0.00000 0.58011 0.00000 1.00000
  O3 O 0.50000 0.54151 0.82507 1.00000
  O4 O 0.00000 0.45849 0.67493 1.00000
  O5 O 0.50000 0.54151 0.17493 1.00000
  O6 O 0.00000 0.45849 0.32507 1.00000
  O7 O 0.00000 0.08035 0.12309 1.00000
  O8 O 0.50000 0.91965 0.37691 1.00000
  O9 O 0.50000 0.91965 0.62309 1.00000
  O10 O 0.00000 0.08035 0.87691 1.00000
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