Navigation

HEAS Data Platform · Materials Science Database

ThTaSi2Rh5

Alexandria ALEX

Alex-ID: agm005169947 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
ThTaSi2Rh5
Alex-ID
agm005169947
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
169.63
ų
Cell a
4.0519
Å
Cell b
4.0519
Å
Cell c
10.3320
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThTaSi2Rh5
Th
1.00 · 11.1%
Ta
1.00 · 11.1%
Si
2.00 · 22.2%
Rh
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2983
eV/atom
Formation energy
-0.6193
eV/atom
Corrected total energy
-72.4522
eV
Raw total energy
-72.4522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6098
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_209_spg123

Decomposition

ThSiRh2 TaRh2 Th4Si9Rh13

Computed at

2023-01-19 13:52:43.519680

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: agm005169947).

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 agm005169947
data_agm005169947
_cell_length_a     4.05189
_cell_length_b     4.05189
_cell_length_c     10.33201
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       169.62919
_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 0.00000 0.00000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.50000 0.27339 1.00000
  Si2 Si 0.50000 0.50000 0.72661 1.00000
  Rh1 Rh 0.00000 0.50000 0.16095 1.00000
  Rh2 Rh 0.50000 0.00000 0.16095 1.00000
  Rh3 Rh 0.00000 0.50000 0.83905 1.00000
  Rh4 Rh 0.50000 0.00000 0.83905 1.00000
  Rh5 Rh 0.50000 0.50000 0.50000 1.00000
Get direct link