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MnCu2SiSeS3

Alexandria ALEX

Alex-ID: agm010865666 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
MnCu2SiSeS3
Alex-ID
agm010865666
Elements
5
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
155.23
ų
Cell a
5.4338
Å
Cell b
5.4338
Å
Cell c
6.4887
Å
α angle
65.48
°
β angle
65.48
°
γ angle
89.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCu2SiSeS3
Mn
1.00 · 12.5%
Cu
2.00 · 25.0%
Si
1.00 · 12.5%
Se
1.00 · 12.5%
S
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0194
eV/atom
Formation energy
-0.6936
eV/atom
Corrected total energy
-44.3340
eV
Raw total energy
-42.3436
eV

Electronic Structure

Indirect band gap
0.5171
eV
Direct band gap
0.6253
eV
DOS at Fermi level
-0.0627
Total magnetisation
4.9978
μB

Additional Information

Prototype ID

ABCD2E3_22_spg8

Decomposition

Mn2CuS4 Mn2CuSe4 SiS2 Cu

Computed at

2024-07-13 16:11:33.976435

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: agm010865666).

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 agm010865666
data_agm010865666
_cell_length_a     5.43382
_cell_length_b     5.43382
_cell_length_c     6.48873
_cell_angle_alpha  65.48181
_cell_angle_beta   65.48181
_cell_angle_gamma  89.84588
_cell_volume       155.23423
_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 0.00074 0.00074 0.98224 1.00000
  Cu1 Cu 0.72779 0.25760 0.51319 1.00000
  Cu2 Cu 0.25760 0.72779 0.51319 1.00000
  Si1 Si 0.50868 0.50868 0.99547 1.00000
  Se1 Se 0.13897 0.13897 0.25451 1.00000
  S1 S 0.61251 0.61251 0.24177 1.00000
  S2 S 0.85437 0.39934 0.74981 1.00000
  S3 S 0.39934 0.85437 0.74981 1.00000
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