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HoAl(TlTe2)2

Alexandria ALEX

Alex-ID: agm004870656 · Space group: Imma (#74)

Basic Information

Formula
HoAl(TlTe2)2
Alex-ID
agm004870656
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
519.28
ų
Cell a
9.0337
Å
Cell b
9.0337
Å
Cell c
9.1314
Å
α angle
120.36
°
β angle
120.36
°
γ angle
90.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoAl(TlTe2)2
Ho
2.00 · 12.5%
Al
2.00 · 12.5%
Tl
4.00 · 25.0%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1288
eV/atom
Formation energy
-0.6215
eV/atom
Corrected total energy
-61.1912
eV
Raw total energy
-61.1912
eV

Electronic Structure

Indirect band gap
0.0493
eV
Direct band gap
0.2398
eV
DOS at Fermi level
2.2051
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

HoTlTe2 AlTlTe2

Computed at

2023-01-21 15:32:30.316708

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: agm004870656).

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 agm004870656
data_agm004870656
_cell_length_a     9.03372
_cell_length_b     9.03372
_cell_length_c     9.13142
_cell_angle_alpha  120.35947
_cell_angle_beta   120.35946
_cell_angle_gamma  90.38921
_cell_volume       519.27897
_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
  Ho1 Ho 0.00000 0.50000 0.00000 1.00000
  Ho2 Ho 1.00000 0.50000 0.50000 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 1.00000 1.00000 1.00000 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 0.00000 0.50000 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.50000 0.50000 1.00000 1.00000
  Te1 Te 0.21004 0.75342 0.98173 1.00000
  Te2 Te 0.74658 0.28996 0.51827 1.00000
  Te3 Te 0.25342 0.71004 0.48173 1.00000
  Te4 Te 0.78996 0.24658 0.01827 1.00000
  Te5 Te 0.75843 0.74148 0.95910 1.00000
  Te6 Te 0.75851 0.74157 0.54090 1.00000
  Te7 Te 0.24148 0.25843 0.45910 1.00000
  Te8 Te 0.24157 0.25852 0.04090 1.00000
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