Navigation

HEAS Data Platform · Materials Science Database

Ho4TlIn2

Alexandria ALEX

Alex-ID: agm005998542 · Space group: R-3m (#166)

Basic Information

Formula
Ho4TlIn2
Alex-ID
agm005998542
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
203.47
ų
Cell a
5.2366
Å
Cell b
5.2366
Å
Cell c
9.0855
Å
α angle
73.25
°
β angle
73.25
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4TlIn2
Tl
1.00 · 14.3%
Ho
4.00 · 57.1%
In
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1321
eV/atom
Formation energy
-0.2475
eV/atom
Corrected total energy
-27.9519
eV
Raw total energy
-27.9519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7067
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

Ho5In3 Ho5TlIn3 Ho5Tl4

Computed at

2023-09-29 07:59:07

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: agm005998542).

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 agm005998542
data_agm005998542
_cell_length_a     5.23662
_cell_length_b     5.23662
_cell_length_c     9.08551
_cell_angle_alpha  73.25065
_cell_angle_beta   73.25065
_cell_angle_gamma  59.99999
_cell_volume       203.46899
_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
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.87192 0.87192 0.38423 1.00000
  Ho2 Ho 0.12808 0.12808 0.61577 1.00000
  Ho3 Ho 0.61945 0.61945 0.14166 1.00000
  Ho4 Ho 0.38055 0.38055 0.85834 1.00000
  In1 In 0.75158 0.75158 0.74527 1.00000
  In2 In 0.24842 0.24842 0.25473 1.00000
Get direct link