Navigation

HEAS Data Platform · Materials Science Database

Ho2TlTe4

Alexandria ALEX

Alex-ID: agm003459119 · Space group: Fd-3m (#227)

Basic Information

Formula
Ho2TlTe4
Alex-ID
agm003459119
Elements
3
Sites
14
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
539.02
ų
Cell a
9.1342
Å
Cell b
9.1342
Å
Cell c
9.1313
Å
α angle
119.94
°
β angle
119.95
°
γ angle
90.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2TlTe4
Ho
4.00 · 28.6%
Tl
2.00 · 14.3%
Te
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0854
eV/atom
Formation energy
-1.0169
eV/atom
Corrected total energy
-62.4170
eV
Raw total energy
-62.4170
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.9015
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6_spg74

Decomposition

HoTe3 Ho2Te3 HoTlTe2

Computed at

2022-02-20 02:09:00.776948

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: agm003459119).

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 agm003459119
data_agm003459119
_cell_length_a     9.13417
_cell_length_b     9.13415
_cell_length_c     9.13130
_cell_angle_alpha  119.94475
_cell_angle_beta   119.94516
_cell_angle_gamma  90.12483
_cell_volume       539.01835
_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 0.62501 0.37505 0.75003 1.00000
  Ho2 Ho 0.62496 0.87496 0.24997 1.00000
  Ho3 Ho 0.62504 0.37498 0.25002 1.00000
  Ho4 Ho 0.12497 0.37497 0.74995 1.00000
  Tl1 Tl 0.25009 0.75008 0.50001 1.00000
  Tl2 Tl 0.99997 0.00001 0.00002 1.00000
  Te1 Te 0.86296 0.13742 0.27386 1.00000
  Te2 Te 0.38699 0.61245 0.22608 1.00000
  Te3 Te 0.86358 0.58911 0.72608 1.00000
  Te4 Te 0.86248 0.13699 0.72609 1.00000
  Te5 Te 0.41092 0.13645 0.27398 1.00000
  Te6 Te 0.38647 0.16096 0.77398 1.00000
  Te7 Te 0.38745 0.61299 0.77385 1.00000
  Te8 Te 0.83912 0.61357 0.22608 1.00000
Get direct link