Navigation

HEAS Data Platform · Materials Science Database

ZnCr8Cu3Te16

Alexandria ALEX

Alex-ID: agm021154635 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
ZnCr8Cu3Te16
Alex-ID
agm021154635
Elements
4
Sites
28
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
714.85
ų
Cell a
7.9663
Å
Cell b
7.9663
Å
Cell c
11.2643
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCr8Cu3Te16
Zn
1.00 · 3.6%
Cr
8.00 · 28.6%
Cu
3.00 · 10.7%
Te
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-0.2226
eV/atom
Corrected total energy
-147.2458
eV
Raw total energy
-147.2458
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5965
Total magnetisation
22.1648
μB

Additional Information

Prototype ID

AB3C8D16_3_spg115

Decomposition

Cr2Te3 Cr2CuTe4 ZnTe

Computed at

2024-09-26 03:07:38.467398

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: agm021154635).

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 agm021154635
data_agm021154635
_cell_length_a     7.96627
_cell_length_b     7.96627
_cell_length_c     11.26429
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       714.84719
_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 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.75002 0.00000 0.62250 1.00000
  Cr2 Cr 0.25398 0.50000 0.12541 1.00000
  Cr3 Cr 0.24998 0.00000 0.62250 1.00000
  Cr4 Cr 0.74602 0.50000 0.12541 1.00000
  Cr5 Cr 0.50000 0.74602 0.87459 1.00000
  Cr6 Cr 0.00000 0.24998 0.37750 1.00000
  Cr7 Cr 0.00000 0.75002 0.37750 1.00000
  Cr8 Cr 0.50000 0.25398 0.87459 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.00000 0.50000 0.75000 1.00000
  Cu3 Cu 0.50000 0.00000 0.25000 1.00000
  Te1 Te 0.27083 0.00000 0.86385 1.00000
  Te2 Te 0.76477 0.50000 0.36866 1.00000
  Te3 Te 0.72917 0.00000 0.86385 1.00000
  Te4 Te 0.23523 0.50000 0.36866 1.00000
  Te5 Te 0.00000 0.72917 0.13615 1.00000
  Te6 Te 0.50000 0.23523 0.63134 1.00000
  Te7 Te 0.00000 0.27083 0.13615 1.00000
  Te8 Te 0.50000 0.76477 0.63134 1.00000
  Te9 Te 0.73541 0.50000 0.88229 1.00000
  Te10 Te 0.23520 0.00000 0.38203 1.00000
  Te11 Te 0.26459 0.50000 0.88229 1.00000
  Te12 Te 0.76480 0.00000 0.38203 1.00000
  Te13 Te 0.00000 0.76480 0.61797 1.00000
  Te14 Te 0.50000 0.26459 0.11771 1.00000
  Te15 Te 0.00000 0.23520 0.61797 1.00000
  Te16 Te 0.50000 0.73541 0.11771 1.00000
Get direct link