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KMn(CO3)2

Alexandria ALEX

Alex-ID: agm017016283 · Space group: C2/c (#15)

Basic Information

Formula
KMn(CO3)2
Alex-ID
agm017016283
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
253.50
ų
Cell a
6.4024
Å
Cell b
6.4024
Å
Cell c
6.5465
Å
α angle
78.09
°
β angle
78.09
°
γ angle
96.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMn(CO3)2
K
2.00 · 10.0%
Mn
2.00 · 10.0%
C
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-1.9661
eV/atom
Corrected total energy
-156.2595
eV
Raw total energy
-144.4703
eV

Electronic Structure

Indirect band gap
0.0714
eV
Direct band gap
0.6080
eV
DOS at Fermi level
0.7945
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC2D6_120_spg15

Decomposition

KMn(CO3)2

Computed at

2024-09-25 18:25:56.810229

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: agm017016283).

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 agm017016283
data_agm017016283
_cell_length_a     6.40241
_cell_length_b     6.40241
_cell_length_c     6.54649
_cell_angle_alpha  78.08974
_cell_angle_beta   78.08974
_cell_angle_gamma  96.48679
_cell_volume       253.50274
_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
  K1 K 0.89647 0.10353 0.75000 1.00000
  K2 K 0.10353 0.89647 0.25000 1.00000
  Mn1 Mn 0.33754 0.66246 0.75000 1.00000
  Mn2 Mn 0.66246 0.33754 0.25000 1.00000
  C1 C 0.18203 0.39382 0.19787 1.00000
  C2 C 0.60618 0.81797 0.30213 1.00000
  C3 C 0.81797 0.60618 0.80213 1.00000
  C4 C 0.39382 0.18203 0.69787 1.00000
  O1 O 0.31129 0.98811 0.80680 1.00000
  O2 O 0.01189 0.68871 0.69320 1.00000
  O3 O 0.68871 0.01189 0.19320 1.00000
  O4 O 0.98811 0.31129 0.30680 1.00000
  O5 O 0.29321 0.33848 0.73407 1.00000
  O6 O 0.66152 0.70679 0.76593 1.00000
  O7 O 0.70679 0.66152 0.26593 1.00000
  O8 O 0.33848 0.29321 0.23407 1.00000
  O9 O 0.57981 0.21299 0.55745 1.00000
  O10 O 0.78701 0.42019 0.94255 1.00000
  O11 O 0.42019 0.78701 0.44255 1.00000
  O12 O 0.21299 0.57981 0.05745 1.00000
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