Navigation

HEAS Data Platform · Materials Science Database

Th2AlRh3

Alexandria ALEX

Alex-ID: agm005694558 · Space group: R-3m (#166)

Basic Information

Formula
Th2AlRh3
Alex-ID
agm005694558
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
114.77
ų
Cell a
5.2181
Å
Cell b
5.2181
Å
Cell c
5.2181
Å
α angle
66.62
°
β angle
66.62
°
γ angle
66.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2AlRh3
Th
2.00 · 33.3%
Al
1.00 · 16.7%
Rh
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1080
eV/atom
Formation energy
-0.8912
eV/atom
Corrected total energy
-45.9917
eV
Raw total energy
-45.9917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9469
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

AlRh ThRh

Computed at

2023-08-07 03:56:09.816758

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: agm005694558).

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 agm005694558
data_agm005694558
_cell_length_a     5.21810
_cell_length_b     5.21810
_cell_length_c     5.21810
_cell_angle_alpha  66.61612
_cell_angle_beta   66.61612
_cell_angle_gamma  66.61612
_cell_volume       114.76715
_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
  Th1 Th 0.36992 0.36992 0.36992 1.00000
  Th2 Th 0.63008 0.63008 0.63008 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.50000 0.00000 0.00000 1.00000
  Rh3 Rh 0.00000 0.50000 0.00000 1.00000
Get direct link