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Mn(C2O3)2

Alexandria ALEX

Alex-ID: agm005252347 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Mn(C2O3)2
Alex-ID
agm005252347
Elements
3
Sites
33
Space group
R-3 (#148)
Crystal system
trigonal
Volume
541.22
ų
Cell a
8.1659
Å
Cell b
8.1659
Å
Cell c
8.1659
Å
α angle
86.28
°
β angle
86.28
°
γ angle
86.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(C2O3)2
Mn
3.00 · 9.1%
C
12.00 · 36.4%
O
18.00 · 54.5%

Energy & Stability

Energy above hull
0.8521
eV/atom
Formation energy
-0.7867
eV/atom
Corrected total energy
-253.4057
eV
Raw total energy
-235.7219
eV

Electronic Structure

Indirect band gap
0.0980
eV
Direct band gap
0.1967
eV
DOS at Fermi level
13.5994
Total magnetisation
3.0873
μB

Additional Information

Prototype ID

AB4C6_902_spg148

Decomposition

MnCO3 CO2 C

Computed at

2024-10-20 05:19:21

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: agm005252347).

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 agm005252347
data_agm005252347
_cell_length_a     8.16591
_cell_length_b     8.16591
_cell_length_c     8.16591
_cell_angle_alpha  86.27805
_cell_angle_beta   86.27805
_cell_angle_gamma  86.27805
_cell_volume       541.21724
_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 0.00001 0.99999 0.49999 1.00000
  Mn2 Mn 0.99999 0.49999 0.00001 1.00000
  Mn3 Mn 0.49999 0.00001 0.99999 1.00000
  C1 C 0.38091 0.02123 0.45760 1.00000
  C2 C 0.02123 0.45760 0.38091 1.00000
  C3 C 0.45760 0.38091 0.02123 1.00000
  C4 C 0.61908 0.97877 0.54240 1.00000
  C5 C 0.97877 0.54240 0.61908 1.00000
  C6 C 0.54240 0.61908 0.97877 1.00000
  C7 C 0.99253 0.37744 0.54887 1.00000
  C8 C 0.37744 0.54887 0.99253 1.00000
  C9 C 0.54887 0.99253 0.37744 1.00000
  C10 C 0.00747 0.62256 0.45113 1.00000
  C11 C 0.62256 0.45113 0.00747 1.00000
  C12 C 0.45113 0.00747 0.62256 1.00000
  O1 O 0.08101 0.90692 0.66930 1.00000
  O2 O 0.90692 0.66930 0.08101 1.00000
  O3 O 0.66930 0.08101 0.90692 1.00000
  O4 O 0.91898 0.09302 0.33071 1.00000
  O5 O 0.09302 0.33071 0.91898 1.00000
  O6 O 0.33071 0.91898 0.09302 1.00000
  O7 O 0.24353 0.04845 0.40203 1.00000
  O8 O 0.04845 0.40203 0.24353 1.00000
  O9 O 0.40203 0.24353 0.04845 1.00000
  O10 O 0.75647 0.95153 0.59800 1.00000
  O11 O 0.95153 0.59800 0.75647 1.00000
  O12 O 0.59800 0.75647 0.95153 1.00000
  O13 O 0.98298 0.23545 0.60999 1.00000
  O14 O 0.23545 0.60999 0.98298 1.00000
  O15 O 0.60999 0.98298 0.23545 1.00000
  O16 O 0.01703 0.76454 0.38999 1.00000
  O17 O 0.76454 0.38999 0.01703 1.00000
  O18 O 0.38999 0.01703 0.76454 1.00000
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