Navigation

HEAS Data Platform · Materials Science Database

Ho2TlSnRh4

Alexandria ALEX

Alex-ID: agm034404374 · Space group: R-3m (#166)

Basic Information

Formula
Ho2TlSnRh4
Alex-ID
agm034404374
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
147.21
ų
Cell a
8.1452
Å
Cell b
8.1452
Å
Cell c
8.1452
Å
α angle
33.57
°
β angle
33.57
°
γ angle
33.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2TlSnRh4
Ho
2.00 · 25.0%
Tl
1.00 · 12.5%
Sn
1.00 · 12.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0099
eV/atom
Formation energy
-0.6906
eV/atom
Corrected total energy
-50.4571
eV
Raw total energy
-50.4571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4454
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

HoTlRh2 HoSnRh2

Computed at

2025-01-21 19:53:43

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: agm034404374).

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 agm034404374
data_agm034404374
_cell_length_a     8.14524
_cell_length_b     8.14524
_cell_length_c     8.14524
_cell_angle_alpha  33.57411
_cell_angle_beta   33.57411
_cell_angle_gamma  33.57411
_cell_volume       147.21109
_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 0.25111 0.25111 0.25111 1.00000
  Ho2 Ho 0.74889 0.74889 0.74889 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.62182 0.62182 0.62182 1.00000
  Rh2 Rh 0.12775 0.12775 0.12775 1.00000
  Rh3 Rh 0.87225 0.87225 0.87225 1.00000
  Rh4 Rh 0.37818 0.37818 0.37818 1.00000
Get direct link