Navigation

HEAS Data Platform · Materials Science Database

ZnTe2C

Alexandria ALEX

Alex-ID: agm002807488 · Space group: I-42d (#122)

Basic Information

Formula
ZnTe2C
Alex-ID
agm002807488
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
197.86
ų
Cell a
5.6301
Å
Cell b
5.6301
Å
Cell c
7.4035
Å
α angle
67.65
°
β angle
67.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnTe2C
Zn
2.00 · 25.0%
Te
4.00 · 50.0%
C
2.00 · 25.0%

Energy & Stability

Energy above hull
1.0561
eV/atom
Formation energy
0.8236
eV/atom
Corrected total energy
-26.9819
eV
Raw total energy
-26.9819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.3879
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

ZnTe Te C

Computed at

2015-03-27 08:50:25

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: agm002807488).

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 agm002807488
data_agm002807488
_cell_length_a     5.63008
_cell_length_b     5.63008
_cell_length_c     7.40353
_cell_angle_alpha  67.65211
_cell_angle_beta   67.65211
_cell_angle_gamma  90.00000
_cell_volume       197.86001
_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
  Zn2 Zn 0.75000 0.25000 0.50000 1.00000
  Te1 Te 0.57482 0.12500 0.25000 1.00000
  Te2 Te 0.17518 0.62500 0.25000 1.00000
  Te3 Te 0.37500 0.42518 0.75000 1.00000
  Te4 Te 0.87500 0.82482 0.75000 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.25000 0.75000 0.50000 1.00000
Get direct link