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Y8Te3As4Se

Alexandria ALEX

Alex-ID: agm045521810 · Space group: R-3m (#166)

Basic Information

Formula
Y8Te3As4Se
Alex-ID
agm045521810
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
424.17
ų
Cell a
8.5019
Å
Cell b
8.5019
Å
Cell c
8.5019
Å
α angle
58.95
°
β angle
58.95
°
γ angle
58.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8Te3As4Se
Y
8.00 · 50.0%
Te
3.00 · 18.8%
As
4.00 · 25.0%
Se
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0268
eV/atom
Formation energy
-1.5581
eV/atom
Corrected total energy
-108.1475
eV
Raw total energy
-108.1475
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0670
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Y2AsSe Y2TeAs

Computed at

2025-03-02 06:23:34

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: agm045521810).

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 agm045521810
data_agm045521810
_cell_length_a     8.50194
_cell_length_b     8.50194
_cell_length_c     8.50194
_cell_angle_alpha  58.95314
_cell_angle_beta   58.95314
_cell_angle_gamma  58.95314
_cell_volume       424.16920
_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 0.75522 0.26573 0.75522 1.00000
  Y2 Y 0.75522 0.75522 0.26573 1.00000
  Y3 Y 0.73924 0.73924 0.73924 1.00000
  Y4 Y 0.26573 0.75522 0.75522 1.00000
  Y5 Y 0.73427 0.24478 0.24478 1.00000
  Y6 Y 0.26076 0.26076 0.26076 1.00000
  Y7 Y 0.24478 0.24478 0.73427 1.00000
  Y8 Y 0.24478 0.73427 0.24478 1.00000
  Te1 Te 0.00000 0.00000 0.50000 1.00000
  Te2 Te 0.00000 0.50000 0.00000 1.00000
  Te3 Te 0.50000 0.00000 0.00000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.00000 0.50000 0.50000 1.00000
  As3 As 0.50000 0.50000 0.00000 1.00000
  As4 As 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
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