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Mn(CO3)2

Alexandria ALEX

Alex-ID: agm005258257 · Space group: Fddd (#70)

Basic Information

Formula
Mn(CO3)2
Alex-ID
agm005258257
Elements
3
Sites
18
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
229.98
ų
Cell a
5.2079
Å
Cell b
5.2079
Å
Cell c
10.6125
Å
α angle
68.82
°
β angle
68.82
°
γ angle
61.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(CO3)2
Mn
2.00 · 11.1%
C
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.6104
eV/atom
Formation energy
-1.1664
eV/atom
Corrected total energy
-135.7274
eV
Raw total energy
-123.9383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0339
eV
DOS at Fermi level
5.0106
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C6_1660_spg70

Decomposition

MnO2 CO2

Computed at

2023-05-07 13:58:32.740481

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: agm005258257).

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 agm005258257
data_agm005258257
_cell_length_a     5.20785
_cell_length_b     5.20785
_cell_length_c     10.61254
_cell_angle_alpha  68.81903
_cell_angle_beta   68.81903
_cell_angle_gamma  61.74456
_cell_volume       229.97570
_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 0.62499 0.37501 0.75000 1.00000
  Mn2 Mn 0.37501 0.62499 0.25000 1.00000
  C1 C 0.08520 0.83519 0.82956 1.00000
  C2 C 0.16481 0.91480 0.67044 1.00000
  C3 C 0.91480 0.16481 0.17044 1.00000
  C4 C 0.83519 0.08520 0.32956 1.00000
  O1 O 0.26541 0.59532 0.89018 1.00000
  O2 O 0.40468 0.73459 0.60982 1.00000
  O3 O 0.73459 0.40468 0.10982 1.00000
  O4 O 0.59532 0.26541 0.39018 1.00000
  O5 O 0.84431 0.01440 0.89018 1.00000
  O6 O 0.98560 0.15569 0.60982 1.00000
  O7 O 0.15569 0.98560 0.10982 1.00000
  O8 O 0.01440 0.84431 0.39018 1.00000
  O9 O 0.82016 0.57018 0.75003 1.00000
  O10 O 0.42982 0.17984 0.74997 1.00000
  O11 O 0.17984 0.42982 0.24997 1.00000
  O12 O 0.57018 0.82016 0.25003 1.00000
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