Navigation

HEAS Data Platform · Materials Science Database

Zn4TeRu

Alexandria ALEX

Alex-ID: agm005457330 · Space group: F-43m (#216)

Basic Information

Formula
Zn4TeRu
Alex-ID
agm005457330
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
95.84
ų
Cell a
5.1367
Å
Cell b
5.1367
Å
Cell c
5.1367
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn4TeRu
Zn
4.00 · 66.7%
Te
1.00 · 16.7%
Ru
1.00 · 16.7%

Energy & Stability

Energy above hull
0.4359
eV/atom
Formation energy
0.1861
eV/atom
Corrected total energy
-16.4141
eV
Raw total energy
-16.4141
eV

Electronic Structure

Indirect band gap
0.3549
eV
Direct band gap
0.5962
eV
DOS at Fermi level
0.8768
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

ZnTe Zn3Ru

Computed at

2023-03-22 02:35:01.845671

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: agm005457330).

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 agm005457330
data_agm005457330
_cell_length_a     5.13673
_cell_length_b     5.13673
_cell_length_c     5.13673
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       95.83980
_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 0.87023 0.37659 0.37659 1.00000
  Zn2 Zn 0.37659 0.37659 0.87023 1.00000
  Zn3 Zn 0.37659 0.87023 0.37659 1.00000
  Zn4 Zn 0.37659 0.37659 0.37659 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.75000 0.75000 0.75000 1.00000
Get direct link