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Y6TlTe3

Alexandria ALEX

Alex-ID: agm003577950 · Space group: P2_1/m (#11)

Basic Information

Formula
Y6TlTe3
Alex-ID
agm003577950
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
612.71
ų
Cell a
4.0559
Å
Cell b
12.1934
Å
Cell c
12.7631
Å
α angle
103.90
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6TlTe3
Y
12.00 · 60.0%
Tl
2.00 · 10.0%
Te
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0915
eV/atom
Formation energy
-0.8294
eV/atom
Corrected total energy
-117.7268
eV
Raw total energy
-117.7268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
18.6558
Total magnetisation
1.0469
μB

Additional Information

Prototype ID

AB3C6_501_spg11

Decomposition

Y4TlTe3 Y3Te2 Y10(TlTe)3

Computed at

2022-04-02 19:38:04.626501

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: agm003577950).

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 agm003577950
data_agm003577950
_cell_length_a     4.05593
_cell_length_b     12.19335
_cell_length_c     12.76311
_cell_angle_alpha  103.90402
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       612.70981
_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 0.75000 0.48526 0.64815 1.00000
  Y2 Y 0.25000 0.51474 0.35185 1.00000
  Y3 Y 0.75000 0.94482 0.11623 1.00000
  Y4 Y 0.25000 0.05518 0.88377 1.00000
  Y5 Y 0.75000 0.42027 0.11459 1.00000
  Y6 Y 0.25000 0.57973 0.88541 1.00000
  Y7 Y 0.75000 0.74993 0.29700 1.00000
  Y8 Y 0.25000 0.25007 0.70300 1.00000
  Y9 Y 0.75000 0.12014 0.46602 1.00000
  Y10 Y 0.25000 0.87986 0.53398 1.00000
  Y11 Y 0.75000 0.78719 0.75765 1.00000
  Y12 Y 0.25000 0.21281 0.24235 1.00000
  Tl1 Tl 0.75000 0.03936 0.69080 1.00000
  Tl2 Tl 0.25000 0.96064 0.30920 1.00000
  Te1 Te 0.75000 0.38810 0.86139 1.00000
  Te2 Te 0.25000 0.61190 0.13861 1.00000
  Te3 Te 0.75000 0.67147 0.51219 1.00000
  Te4 Te 0.25000 0.32853 0.48781 1.00000
  Te5 Te 0.75000 0.16612 0.05431 1.00000
  Te6 Te 0.25000 0.83388 0.94569 1.00000
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