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Y2Ho(TlTe2)3

Alexandria ALEX

Alex-ID: agm034407072 · Space group: C2/m (#12)

Basic Information

Formula
Y2Ho(TlTe2)3
Alex-ID
agm034407072
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
420.74
ų
Cell a
10.6375
Å
Cell b
10.6375
Å
Cell c
9.6617
Å
α angle
70.65
°
β angle
70.65
°
γ angle
24.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Ho(TlTe2)3
Y
2.00 · 16.7%
Ho
1.00 · 8.3%
Tl
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-1.0616
eV/atom
Corrected total energy
-56.1922
eV
Raw total energy
-56.1922
eV

Electronic Structure

Indirect band gap
0.8442
eV
Direct band gap
0.9508
eV
DOS at Fermi level
-0.0239
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_429_spg12

Decomposition

YHo2(TlTe2)3 YTlTe2

Computed at

2024-11-13 22:50:10.897719

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: agm034407072).

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 agm034407072
data_agm034407072
_cell_length_a     10.63753
_cell_length_b     10.63753
_cell_length_c     9.66166
_cell_angle_alpha  70.64737
_cell_angle_beta   70.64737
_cell_angle_gamma  24.14464
_cell_volume       420.73829
_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 0.16631 0.16631 0.66659 1.00000
  Y2 Y 0.83369 0.83369 0.33341 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Tl2 Tl 0.16694 0.16694 0.16615 1.00000
  Tl3 Tl 0.83306 0.83306 0.83385 1.00000
  Te1 Te 0.65793 0.65793 0.89671 1.00000
  Te2 Te 0.32515 0.32515 0.56376 1.00000
  Te3 Te 0.34207 0.34207 0.10329 1.00000
  Te4 Te 0.99244 0.99244 0.22818 1.00000
  Te5 Te 0.00756 0.00756 0.77182 1.00000
  Te6 Te 0.67485 0.67485 0.43624 1.00000
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