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Ca5Mn4O12

Alexandria ALEX

Alex-ID: agm008611368 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Ca5Mn4O12
Alex-ID
agm008611368
Elements
3
Sites
21
Space group
C2 (#5)
Crystal system
monoclinic
Volume
262.54
ų
Cell a
6.4445
Å
Cell b
6.4445
Å
Cell c
6.3546
Å
α angle
86.29
°
β angle
86.29
°
γ angle
92.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5Mn4O12
Ca
5.00 · 23.8%
Mn
4.00 · 19.0%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.1284
eV/atom
Formation energy
-2.5190
eV/atom
Corrected total energy
-159.0865
eV
Raw total energy
-143.9357
eV

Electronic Structure

Indirect band gap
0.7001
eV
Direct band gap
0.7383
eV
DOS at Fermi level
-0.2346
Total magnetisation
11.9999
μB

Additional Information

Prototype ID

A4B5C12_16_spg5

Decomposition

Ca6MnO8 CaMn2O4 Ca2Mn3O8

Computed at

2024-05-10 07:11:01.767942

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: agm008611368).

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 agm008611368
data_agm008611368
_cell_length_a     6.44451
_cell_length_b     6.44451
_cell_length_c     6.35457
_cell_angle_alpha  86.28619
_cell_angle_beta   86.28619
_cell_angle_gamma  92.35353
_cell_volume       262.53720
_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 0.88864 0.11136 0.00000 1.00000
  Ca2 Ca 0.38056 0.23988 0.14486 1.00000
  Ca3 Ca 0.76012 0.61944 0.85514 1.00000
  Ca4 Ca 0.24315 0.39691 0.63394 1.00000
  Ca5 Ca 0.60309 0.75685 0.36606 1.00000
  Mn1 Mn 0.23824 0.76176 0.00000 1.00000
  Mn2 Mn 0.75281 0.24719 0.50000 1.00000
  Mn3 Mn 0.99343 0.49382 0.24709 1.00000
  Mn4 Mn 0.50618 0.00657 0.75291 1.00000
  O1 O 0.28685 0.56997 0.26910 1.00000
  O2 O 0.43003 0.71315 0.73090 1.00000
  O3 O 0.70388 0.41900 0.21841 1.00000
  O4 O 0.58100 0.29612 0.78159 1.00000
  O5 O 0.02303 0.21121 0.33206 1.00000
  O6 O 0.78879 0.97697 0.66794 1.00000
  O7 O 0.07461 0.44488 0.95486 1.00000
  O8 O 0.55512 0.92539 0.04514 1.00000
  O9 O 0.90551 0.51712 0.53810 1.00000
  O10 O 0.48288 0.09449 0.46190 1.00000
  O11 O 0.22216 0.04016 0.86645 1.00000
  O12 O 0.95984 0.77784 0.13355 1.00000
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