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MnCO3

Alexandria ALEX

Alex-ID: agm005240636 · Space group: P2_1/c (#14)

Basic Information

Formula
MnCO3
Alex-ID
agm005240636
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
220.59
ų
Cell a
5.3603
Å
Cell b
5.9647
Å
Cell c
6.9390
Å
α angle
83.88
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCO3
Mn
4.00 · 20.0%
C
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2744
eV/atom
Formation energy
-1.7385
eV/atom
Corrected total energy
-167.8432
eV
Raw total energy
-152.6923
eV

Electronic Structure

Indirect band gap
0.0861
eV
Direct band gap
0.0861
eV
DOS at Fermi level
2.3437
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

ABC3_4458_spg14

Decomposition

MnCO3

Computed at

2023-05-08 00:47:29.397174

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: agm005240636).

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 agm005240636
data_agm005240636
_cell_length_a     5.36027
_cell_length_b     5.96475
_cell_length_c     6.93897
_cell_angle_alpha  83.87715
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       220.59147
_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 0.77306 0.58691 0.09230 1.00000
  Mn2 Mn 0.27306 0.41309 0.40770 1.00000
  Mn3 Mn 0.22694 0.41309 0.90770 1.00000
  Mn4 Mn 0.72694 0.58691 0.59230 1.00000
  C1 C 0.59988 0.06711 0.04759 1.00000
  C2 C 0.09988 0.93289 0.45241 1.00000
  C3 C 0.40012 0.93289 0.95241 1.00000
  C4 C 0.90012 0.06711 0.54759 1.00000
  O1 O 0.55106 0.27932 0.04476 1.00000
  O2 O 0.05106 0.72068 0.45524 1.00000
  O3 O 0.44894 0.72068 0.95524 1.00000
  O4 O 0.94894 0.27932 0.54476 1.00000
  O5 O 0.78800 0.96738 0.11783 1.00000
  O6 O 0.28800 0.03262 0.38217 1.00000
  O7 O 0.21200 0.03262 0.88217 1.00000
  O8 O 0.71200 0.96738 0.61783 1.00000
  O9 O 0.08788 0.43001 0.16268 1.00000
  O10 O 0.58788 0.56999 0.33732 1.00000
  O11 O 0.91212 0.56999 0.83732 1.00000
  O12 O 0.41212 0.43001 0.66268 1.00000
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