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Y6ThTe8

Alexandria ALEX

Alex-ID: agm006048632 · Space group: Fm-3m (#225)

Basic Information

Formula
Y6ThTe8
Alex-ID
agm006048632
Elements
3
Sites
15
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
465.85
ų
Cell a
8.7014
Å
Cell b
8.7014
Å
Cell c
8.7014
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6ThTe8
Y
6.00 · 40.0%
Th
1.00 · 6.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0365
eV/atom
Formation energy
-1.3285
eV/atom
Corrected total energy
-91.2617
eV
Raw total energy
-91.2617
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9046
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_4_spg225

Decomposition

Y5Te6 ThTe YTe

Computed at

2023-08-31 19:20:40.196308

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: agm006048632).

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 agm006048632
data_agm006048632
_cell_length_a     8.70138
_cell_length_b     8.70138
_cell_length_c     8.70138
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       465.85392
_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 0.00000 0.50000 0.50000 1.00000
  Y2 Y 0.50000 0.00000 0.00000 1.00000
  Y3 Y 0.50000 0.50000 0.00000 1.00000
  Y4 Y 0.00000 0.00000 0.50000 1.00000
  Y5 Y 0.00000 0.50000 0.00000 1.00000
  Y6 Y 0.50000 0.00000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.75000 0.75000 0.75000 1.00000
  Te2 Te 0.25000 0.25000 0.25000 1.00000
  Te3 Te 0.73820 0.26180 0.26180 1.00000
  Te4 Te 0.26180 0.73820 0.73820 1.00000
  Te5 Te 0.26180 0.26180 0.73820 1.00000
  Te6 Te 0.73820 0.73820 0.26180 1.00000
  Te7 Te 0.73820 0.26180 0.73820 1.00000
  Te8 Te 0.26180 0.73820 0.26180 1.00000
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