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Ca(MnS2)2

Alexandria ALEX

Alex-ID: agm005233318 · Space group: Imma (#74)

Basic Information

Formula
Ca(MnS2)2
Alex-ID
agm005233318
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
296.60
ų
Cell a
7.4762
Å
Cell b
7.4762
Å
Cell c
7.4762
Å
α angle
121.94
°
β angle
117.28
°
γ angle
90.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(MnS2)2
Ca
2.00 · 14.3%
Mn
4.00 · 28.6%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1065
eV/atom
Formation energy
-1.2941
eV/atom
Corrected total energy
-91.8193
eV
Raw total energy
-86.5116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
7.4745
Total magnetisation
15.8715
μB

Additional Information

Prototype ID

AB2C4_54_spg74

Decomposition

Mn2S3 CaS

Computed at

2023-05-06 20:42:58.208189

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: agm005233318).

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 agm005233318
data_agm005233318
_cell_length_a     7.47624
_cell_length_b     7.47624
_cell_length_c     7.47624
_cell_angle_alpha  121.93900
_cell_angle_beta   117.27904
_cell_angle_gamma  90.72535
_cell_volume       296.60034
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.50000 0.00000 0.50000 1.00000
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.50000 0.50000 1.00000
  Mn3 Mn 0.50000 0.50000 0.50000 1.00000
  Mn4 Mn 0.50000 0.50000 0.00000 1.00000
  S1 S 0.30476 0.26025 0.04451 1.00000
  S2 S 0.72951 0.24585 0.01634 1.00000
  S3 S 0.71574 0.26025 0.45549 1.00000
  S4 S 0.27049 0.28683 0.51634 1.00000
  S5 S 0.28426 0.73975 0.54451 1.00000
  S6 S 0.27049 0.75415 0.98366 1.00000
  S7 S 0.72951 0.71317 0.48366 1.00000
  S8 S 0.69524 0.73975 0.95549 1.00000
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