Mn2(CO3)3

Alexandria ALEX

Alex-ID: agm005266515 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Mn2(CO3)3

Alex-ID

agm005266515

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

407.84

Å³

Cell a

7.3822

Cell b

7.9818

Cell c

8.0365

α angle

120.12

β angle

94.47

γ angle

90.27

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mn2(CO3)3

4.00 · 14.3%

6.00 · 21.4%

18.00 · 64.3%

Energy & Stability

Energy above hull

0.0377

eV/atom

Formation energy

-1.8234

eV/atom

Corrected total energy

-232.3236

Raw total energy

-212.9590

Electronic Structure

Indirect band gap

0.3953

Direct band gap

0.4322

DOS at Fermi level

0.0324

Total magnetisation

15.9998

μB

Additional Information

Prototype ID

A2B3C9_123_spg2

Decomposition

MnO2 MnCO3 CO2

Computed at

2023-05-11 05:41:00.733130

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: agm005266515).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005266515
data_agm005266515
_cell_length_a     7.38225
_cell_length_b     7.98178
_cell_length_c     8.03653
_cell_angle_alpha  120.11910
_cell_angle_beta   94.46551
_cell_angle_gamma  90.26670
_cell_volume       407.83598
_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 0.96084 0.66257 0.33075 1.00000
  Mn2 Mn 0.53881 0.66422 0.33718 1.00000
  Mn3 Mn 0.46119 0.33578 0.66282 1.00000
  Mn4 Mn 0.03916 0.33743 0.66925 1.00000
  C1 C 0.25866 0.95275 0.37338 1.00000
  C2 C 0.24501 0.41162 0.04249 1.00000
  C3 C 0.75386 0.37500 0.41473 1.00000
  C4 C 0.24614 0.62500 0.58527 1.00000
  C5 C 0.75499 0.58838 0.95751 1.00000
  C6 C 0.74134 0.04725 0.62662 1.00000
  O1 O 0.09946 0.86938 0.32483 1.00000
  O2 O 0.40615 0.86743 0.31437 1.00000
  O3 O 0.76204 0.65972 0.14584 1.00000
  O4 O 0.40953 0.43916 0.12516 1.00000
  O5 O 0.10234 0.43924 0.12733 1.00000
  O6 O 0.75139 0.49090 0.34030 1.00000
  O7 O 0.73588 0.85717 0.51790 1.00000
  O8 O 0.08809 0.68251 0.56075 1.00000
  O9 O 0.39460 0.67675 0.55360 1.00000
  O10 O 0.60540 0.32325 0.44640 1.00000
  O11 O 0.91191 0.31749 0.43925 1.00000
  O12 O 0.26412 0.14283 0.48210 1.00000
  O13 O 0.24861 0.50910 0.65970 1.00000
  O14 O 0.89766 0.56076 0.87267 1.00000
  O15 O 0.59047 0.56084 0.87484 1.00000
  O16 O 0.23796 0.34028 0.85416 1.00000
  O17 O 0.59385 0.13257 0.68563 1.00000
  O18 O 0.90054 0.13062 0.67517 1.00000

Get direct link