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HEAS Data Platform · Materials Science Database

Ca4Mn3O10

Alexandria ALEX

Alex-ID: agm008296031 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ca4Mn3O10
Alex-ID
agm008296031
Elements
3
Sites
17
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
194.72
ų
Cell a
13.7372
Å
Cell b
13.7372
Å
Cell c
13.7372
Å
α angle
164.09
°
β angle
164.09
°
γ angle
22.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Mn3O10
Ca
4.00 · 23.5%
Mn
3.00 · 17.6%
O
10.00 · 58.8%

Energy & Stability

Energy above hull
0.0737
eV/atom
Formation energy
-2.5461
eV/atom
Corrected total energy
-128.3821
eV
Raw total energy
-116.3167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0957
Total magnetisation
9.4188
μB

Additional Information

Prototype ID

A3B4C10_31_spg139

Decomposition

Ca6MnO8 Ca2Mn3O8

Computed at

2024-07-04 06:12:55.904686

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: agm008296031).

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 agm008296031
data_agm008296031
_cell_length_a     13.73721
_cell_length_b     13.73721
_cell_length_c     13.73721
_cell_angle_alpha  164.09206
_cell_angle_beta   164.09206
_cell_angle_gamma  22.57069
_cell_volume       194.71851
_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 0.56906 0.56906 0.00000 1.00000
  Ca2 Ca 0.43094 0.43094 0.00000 1.00000
  Ca3 Ca 0.29787 0.29787 0.00000 1.00000
  Ca4 Ca 0.70213 0.70213 0.00000 1.00000
  Mn1 Mn 0.14299 0.14299 0.00000 1.00000
  Mn2 Mn 0.85701 0.85701 0.00000 1.00000
  Mn3 Mn 0.00000 0.00000 0.00000 1.00000
  O1 O 0.14098 0.64098 0.50000 1.00000
  O2 O 0.07051 0.07051 0.00000 1.00000
  O3 O 0.64098 0.14098 0.50000 1.00000
  O4 O 0.85902 0.35902 0.50000 1.00000
  O5 O 0.35902 0.85902 0.50000 1.00000
  O6 O 0.92949 0.92949 0.00000 1.00000
  O7 O 0.21311 0.21311 0.00000 1.00000
  O8 O 0.78689 0.78689 0.00000 1.00000
  O9 O 0.00000 0.50000 0.50000 1.00000
  O10 O 0.50000 0.00000 0.50000 1.00000
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