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ZnCoCu4(SnSe4)2

Alexandria ALEX

Alex-ID: agm010299248 · Space group: Amm2 (#38)

Basic Information

Formula
ZnCoCu4(SnSe4)2
Alex-ID
agm010299248
Elements
5
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
376.04
ų
Cell a
6.9981
Å
Cell b
6.9981
Å
Cell c
8.1254
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCoCu4(SnSe4)2
Zn
1.00 · 6.3%
Co
1.00 · 6.3%
Cu
4.00 · 25.0%
Sn
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0430
eV/atom
Formation energy
-0.2930
eV/atom
Corrected total energy
-65.6603
eV
Raw total energy
-65.6603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0303
eV
DOS at Fermi level
4.8891
Total magnetisation
2.6730
μB

Additional Information

Prototype ID

ABC2D4E8_4_spg38

Decomposition

Co2CuSe4 Cu3SnSe4 ZnSe Cu SnSe

Computed at

2024-05-09 13:27:47.487096

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: agm010299248).

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 agm010299248
data_agm010299248
_cell_length_a     6.99815
_cell_length_b     6.99815
_cell_length_c     8.12539
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.09530
_cell_volume       376.03761
_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
  Zn1 Zn 0.50215 0.49785 0.50000 1.00000
  Co1 Co 0.99711 0.00289 0.00000 1.00000
  Cu1 Cu 0.99935 0.49932 0.75352 1.00000
  Cu2 Cu 0.50068 0.00065 0.24648 1.00000
  Cu3 Cu 0.50068 0.00065 0.75352 1.00000
  Cu4 Cu 0.99935 0.49932 0.24648 1.00000
  Sn1 Sn 0.99580 0.00420 0.50000 1.00000
  Sn2 Sn 0.50475 0.49525 0.00000 1.00000
  Se1 Se 0.86556 0.13444 0.22654 1.00000
  Se2 Se 0.36668 0.63332 0.74130 1.00000
  Se3 Se 0.86556 0.13444 0.77346 1.00000
  Se4 Se 0.36668 0.63332 0.25870 1.00000
  Se5 Se 0.35677 0.09593 0.00000 1.00000
  Se6 Se 0.87852 0.60372 0.50000 1.00000
  Se7 Se 0.90407 0.64323 0.00000 1.00000
  Se8 Se 0.39628 0.12148 0.50000 1.00000
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