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Ho4TlTe2

Alexandria ALEX

Alex-ID: agm003454165 · Space group: I4_1/amd (#141)

Basic Information

Formula
Ho4TlTe2
Alex-ID
agm003454165
Elements
3
Sites
14
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
428.09
ų
Cell a
8.2279
Å
Cell b
8.2280
Å
Cell c
8.2204
Å
α angle
108.89
°
β angle
108.89
°
γ angle
110.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4TlTe2
Ho
8.00 · 57.1%
Tl
2.00 · 14.3%
Te
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1189
eV/atom
Formation energy
-0.7372
eV/atom
Corrected total energy
-64.2486
eV
Raw total energy
-64.2486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0201
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

AB2C4_1125_spg15

Decomposition

Ho4TlTe3 Ho3Te2 Ho10(TlTe)3

Computed at

2022-02-20 01:32:34.540821

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: agm003454165).

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 agm003454165
data_agm003454165
_cell_length_a     8.22794
_cell_length_b     8.22801
_cell_length_c     8.22037
_cell_angle_alpha  108.89127
_cell_angle_beta   108.88785
_cell_angle_gamma  110.67420
_cell_volume       428.09203
_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 0.94325 0.25329 0.30945 1.00000
  Ho2 Ho 0.30673 0.49671 0.19052 1.00000
  Ho3 Ho 0.94385 0.63381 0.69056 1.00000
  Ho4 Ho 0.74670 0.05676 0.69063 1.00000
  Ho5 Ho 0.36612 0.05608 0.30936 1.00000
  Ho6 Ho 0.30618 0.11620 0.80946 1.00000
  Ho7 Ho 0.50329 0.69333 0.80948 1.00000
  Ho8 Ho 0.88387 0.69381 0.19054 1.00000
  Tl1 Tl 0.25007 0.75006 0.50000 1.00000
  Tl2 Tl 0.99993 0.99993 1.00000 1.00000
  Te1 Te 0.62495 0.37501 0.74994 1.00000
  Te2 Te 0.62506 0.87501 0.25006 1.00000
  Te3 Te 0.62499 0.37500 0.25001 1.00000
  Te4 Te 0.12499 0.37498 0.74998 1.00000
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