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MnCd2S3

Alexandria ALEX

Alex-ID: agm005245952 · Space group: Cm (#8)

Basic Information

Formula
MnCd2S3
Alex-ID
agm005245952
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
295.58
ų
Cell a
7.8584
Å
Cell b
7.8584
Å
Cell c
9.7883
Å
α angle
75.38
°
β angle
75.38
°
γ angle
30.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCd2S3
Mn
2.00 · 16.7%
Cd
4.00 · 33.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0146
eV/atom
Formation energy
-0.9292
eV/atom
Corrected total energy
-57.9490
eV
Raw total energy
-53.9683
eV

Electronic Structure

Indirect band gap
0.5536
eV
Direct band gap
0.5536
eV
DOS at Fermi level
-0.0367
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB2C3_367_spg8

Decomposition

MnCd3S4 MnS

Computed at

2023-05-06 08:50:54.381572

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: agm005245952).

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 agm005245952
data_agm005245952
_cell_length_a     7.85838
_cell_length_b     7.85838
_cell_length_c     9.78830
_cell_angle_alpha  75.37707
_cell_angle_beta   75.37707
_cell_angle_gamma  30.44016
_cell_volume       295.57894
_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 0.90524 0.90524 0.56769 1.00000
  Mn2 Mn 0.56895 0.56895 0.23903 1.00000
  Cd1 Cd 0.84911 0.84911 0.18492 1.00000
  Cd2 Cd 0.51120 0.51120 0.84567 1.00000
  Cd3 Cd 0.17933 0.17933 0.50885 1.00000
  Cd4 Cd 0.23708 0.23708 0.90394 1.00000
  S1 S 0.71678 0.71678 0.06633 1.00000
  S2 S 0.38876 0.38876 0.70785 1.00000
  S3 S 0.05058 0.05058 0.38210 1.00000
  S4 S 0.11033 0.11033 0.77587 1.00000
  S5 S 0.78254 0.78254 0.45242 1.00000
  S6 S 0.45040 0.45040 0.11534 1.00000
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