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ZnCrCu4(SnTe4)2

Alexandria ALEX

Alex-ID: agm010349983 · Space group: Pm (#6)

Basic Information

Formula
ZnCrCu4(SnTe4)2
Alex-ID
agm010349983
Elements
5
Sites
16
Space group
Pm (#6)
Crystal system
monoclinic
Volume
473.73
ų
Cell a
8.7096
Å
Cell b
7.2187
Å
Cell c
7.5350
Å
α angle
89.67
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCrCu4(SnTe4)2
Zn
1.00 · 6.3%
Cr
1.00 · 6.3%
Cu
4.00 · 25.0%
Sn
2.00 · 12.5%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0788
eV/atom
Formation energy
-0.1211
eV/atom
Corrected total energy
-62.6188
eV
Raw total energy
-62.6188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
4.2369
Total magnetisation
3.9148
μB

Additional Information

Prototype ID

ABC2D4E8_30_spg6

Decomposition

Cr2CuTe4 Cu3SnTe4 ZnTe Cu SnTe

Computed at

2024-07-08 23:55:35.556027

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: agm010349983).

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 agm010349983
data_agm010349983
_cell_length_a     8.70958
_cell_length_b     7.21865
_cell_length_c     7.53499
_cell_angle_alpha  89.67120
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       473.72811
_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 0.50000 0.19367 0.66575 1.00000
  Cr1 Cr 0.00000 0.69951 0.33501 1.00000
  Cu1 Cu 0.25048 0.69570 0.83164 1.00000
  Cu2 Cu 0.74952 0.69570 0.83164 1.00000
  Cu3 Cu 0.25108 0.19773 0.16729 1.00000
  Cu4 Cu 0.74892 0.19773 0.16729 1.00000
  Sn1 Sn 0.50000 0.69398 0.33435 1.00000
  Sn2 Sn 0.00000 0.19854 0.66332 1.00000
  Te1 Te 0.23621 0.55618 0.15085 1.00000
  Te2 Te 0.76379 0.55618 0.15085 1.00000
  Te3 Te 0.25961 0.05579 0.84951 1.00000
  Te4 Te 0.74039 0.05579 0.84951 1.00000
  Te5 Te 0.50000 0.09154 0.32468 1.00000
  Te6 Te 0.00000 0.59448 0.67749 1.00000
  Te7 Te 0.50000 0.56711 0.69271 1.00000
  Te8 Te 0.00000 0.07038 0.30805 1.00000
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