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Mn2(CO3)3

Alexandria ALEX

Alex-ID: agm005237270 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
Mn2(CO3)3
Alex-ID
agm005237270
Elements
3
Sites
28
Space group
R3 (#146)
Crystal system
trigonal
Volume
384.17
ų
Cell a
7.7208
Å
Cell b
7.7208
Å
Cell c
7.7208
Å
α angle
106.92
°
β angle
106.92
°
γ angle
106.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2(CO3)3
Mn
4.00 · 14.3%
C
6.00 · 21.4%
O
18.00 · 64.3%

Energy & Stability

Energy above hull
0.0453
eV/atom
Formation energy
-1.8158
eV/atom
Corrected total energy
-232.1103
eV
Raw total energy
-212.7456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2274
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

A2B3C9_122_spg1

Decomposition

MnO2 MnCO3 CO2

Computed at

2023-05-11 04:44:13.183352

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: agm005237270).

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 agm005237270
data_agm005237270
_cell_length_a     7.72079
_cell_length_b     7.72079
_cell_length_c     7.72079
_cell_angle_alpha  106.91536
_cell_angle_beta   106.91536
_cell_angle_gamma  106.91536
_cell_volume       384.17462
_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
  Mn1 Mn 0.51752 0.05186 0.19131 1.00000
  Mn2 Mn 0.05186 0.19131 0.51752 1.00000
  Mn3 Mn 0.57062 0.57062 0.57062 1.00000
  Mn4 Mn 0.19131 0.51752 0.05186 1.00000
  C1 C 0.25691 0.15315 0.89896 1.00000
  C2 C 0.89896 0.25691 0.15315 1.00000
  C3 C 0.81409 0.41816 0.63194 1.00000
  C4 C 0.41816 0.63194 0.81409 1.00000
  C5 C 0.63194 0.81409 0.41816 1.00000
  C6 C 0.15315 0.89896 0.25691 1.00000
  O1 O 0.32085 0.03027 0.94740 1.00000
  O2 O 0.71672 0.14060 0.09198 1.00000
  O3 O 0.14060 0.09198 0.71672 1.00000
  O4 O 0.32808 0.03526 0.31235 1.00000
  O5 O 0.96129 0.36913 0.68256 1.00000
  O6 O 0.68311 0.35391 0.44984 1.00000
  O7 O 0.79101 0.54254 0.76561 1.00000
  O8 O 0.94740 0.32085 0.03027 1.00000
  O9 O 0.35391 0.44984 0.68311 1.00000
  O10 O 0.31235 0.32808 0.03526 1.00000
  O11 O 0.03526 0.31235 0.32808 1.00000
  O12 O 0.36913 0.68256 0.96129 1.00000
  O13 O 0.76561 0.79101 0.54254 1.00000
  O14 O 0.54254 0.76561 0.79101 1.00000
  O15 O 0.44984 0.68311 0.35391 1.00000
  O16 O 0.68256 0.96129 0.36913 1.00000
  O17 O 0.03027 0.94740 0.32085 1.00000
  O18 O 0.09198 0.71672 0.14060 1.00000
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