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Y8ZnGa3Te4

Alexandria ALEX

Alex-ID: agm004718892 · Space group: R-3m (#166)

Basic Information

Formula
Y8ZnGa3Te4
Alex-ID
agm004718892
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
442.34
ų
Cell a
8.2082
Å
Cell b
8.9402
Å
Cell c
8.2077
Å
α angle
117.32
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8ZnGa3Te4
Y
8.00 · 50.0%
Zn
1.00 · 6.3%
Ga
3.00 · 18.8%
Te
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0775
eV/atom
Formation energy
-0.9203
eV/atom
Corrected total energy
-89.3629
eV
Raw total energy
-89.3629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9580
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

Y4GaTe3 Y2GaTe YZn

Computed at

2023-02-12 08:26:41.590809

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: agm004718892).

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 agm004718892
data_agm004718892
_cell_length_a     8.20820
_cell_length_b     8.94015
_cell_length_c     8.20772
_cell_angle_alpha  117.31771
_cell_angle_beta   120.00192
_cell_angle_gamma  90.00000
_cell_volume       442.33830
_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
  Y1 Y 0.24634 0.73674 0.99041 1.00000
  Y2 Y 0.24635 0.73674 0.49269 1.00000
  Y3 Y 0.25527 0.26582 0.51053 1.00000
  Y4 Y 0.74407 0.73674 0.99041 1.00000
  Y5 Y 0.25593 0.26326 0.00959 1.00000
  Y6 Y 0.74473 0.73418 0.48947 1.00000
  Y7 Y 0.75365 0.26326 0.50731 1.00000
  Y8 Y 0.75366 0.26326 0.00959 1.00000
  Zn1 Zn 0.00000 0.50000 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.50000 0.50000 0.50000 1.00000
  Ga3 Ga 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.50000 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  Te3 Te 0.00000 0.00000 0.00000 1.00000
  Te4 Te 0.00000 0.00000 0.50000 1.00000
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