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MnZnCu4(SnSe4)2

Alexandria ALEX

Alex-ID: agm010304457 · Space group: P-42m (#111)

Basic Information

Formula
MnZnCu4(SnSe4)2
Alex-ID
agm010304457
Elements
5
Sites
16
Space group
P-42m (#111)
Crystal system
tetragonal
Volume
385.13
ų
Cell a
5.7833
Å
Cell b
5.7833
Å
Cell c
11.5147
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnZnCu4(SnSe4)2
Mn
1.00 · 6.3%
Zn
1.00 · 6.3%
Cu
4.00 · 25.0%
Sn
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
-0.3425
eV/atom
Corrected total energy
-68.4979
eV
Raw total energy
-68.4979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
1.3540
Total magnetisation
4.9051
μB

Additional Information

Prototype ID

ABC2D4E8_11_spg111

Decomposition

Mn2CuSe4 Cu3SnSe4 ZnSe Cu SnSe

Computed at

2024-05-04 12:51:24.347954

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: agm010304457).

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 agm010304457
data_agm010304457
_cell_length_a     5.78328
_cell_length_b     5.78328
_cell_length_c     11.51473
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       385.12607
_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 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.50000 0.00000 0.74944 1.00000
  Cu2 Cu 0.00000 0.50000 0.25056 1.00000
  Cu3 Cu 0.00000 0.50000 0.74944 1.00000
  Cu4 Cu 0.50000 0.00000 0.25056 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.75876 0.75876 0.63492 1.00000
  Se2 Se 0.25769 0.25769 0.13629 1.00000
  Se3 Se 0.24124 0.24124 0.63492 1.00000
  Se4 Se 0.74231 0.74231 0.13629 1.00000
  Se5 Se 0.74231 0.25769 0.86371 1.00000
  Se6 Se 0.24124 0.75876 0.36508 1.00000
  Se7 Se 0.25769 0.74231 0.86371 1.00000
  Se8 Se 0.75876 0.24124 0.36508 1.00000
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