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CsMn(CO3)2

Alexandria ALEX

Alex-ID: agm057249290 · Space group: R-3 (#148)

Basic Information

Formula
CsMn(CO3)2
Alex-ID
agm057249290
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
152.11
ų
Cell a
7.5697
Å
Cell b
7.5697
Å
Cell c
7.5697
Å
α angle
38.66
°
β angle
38.66
°
γ angle
38.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsMn(CO3)2
Cs
1.00 · 10.0%
Mn
1.00 · 10.0%
C
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.9524
eV/atom
Corrected total energy
-77.7469
eV
Raw total energy
-71.8523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3147
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D6_17_spg2

Decomposition

CsMn(CO3)2

Computed at

2025-01-02 06:04:58

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: agm057249290).

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 agm057249290
data_agm057249290
_cell_length_a     7.56969
_cell_length_b     7.56969
_cell_length_c     7.56969
_cell_angle_alpha  38.65809
_cell_angle_beta   38.65809
_cell_angle_gamma  38.65809
_cell_volume       152.11487
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  C1 C 0.77745 0.77745 0.77745 1.00000
  C2 C 0.22255 0.22255 0.22255 1.00000
  O1 O 0.05382 0.54355 0.73038 1.00000
  O2 O 0.73038 0.05382 0.54355 1.00000
  O3 O 0.45645 0.26962 0.94618 1.00000
  O4 O 0.94618 0.45645 0.26962 1.00000
  O5 O 0.26962 0.94618 0.45645 1.00000
  O6 O 0.54355 0.73038 0.05382 1.00000
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