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Ho6TlTe

Alexandria ALEX

Alex-ID: agm003766254 · Space group: Pm-3 (#200)

Basic Information

Formula
Ho6TlTe
Alex-ID
agm003766254
Elements
3
Sites
8
Space group
Pm-3 (#200)
Crystal system
cubic
Volume
229.84
ų
Cell a
8.6590
Å
Cell b
8.6541
Å
Cell c
6.1268
Å
α angle
45.04
°
β angle
45.03
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6TlTe
Ho
6.00 · 75.0%
Tl
1.00 · 12.5%
Te
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1759
eV/atom
Formation energy
-0.2555
eV/atom
Corrected total energy
-35.0227
eV
Raw total energy
-35.0227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
10.9415
Total magnetisation
-0.0017
μB

Additional Information

Prototype ID

ABC6_33_spg200

Decomposition

Ho10(TlTe)3 Ho

Computed at

2022-04-20 07:21:32.780685

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: agm003766254).

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 agm003766254
data_agm003766254
_cell_length_a     8.65896
_cell_length_b     8.65409
_cell_length_c     6.12682
_cell_angle_alpha  45.04391
_cell_angle_beta   45.02734
_cell_angle_gamma  60.01224
_cell_volume       229.84354
_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 0.00151 0.49962 0.75233 1.00000
  Ho2 Ho 0.74633 0.00028 0.75212 1.00000
  Ho3 Ho 0.50032 0.25336 0.24624 1.00000
  Ho4 Ho 0.25367 0.99972 0.24788 1.00000
  Ho5 Ho 0.99849 0.50038 0.24767 1.00000
  Ho6 Ho 0.49968 0.74664 0.75376 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
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