Navigation

HEAS Data Platform · Materials Science Database

ThCdSi2Rh5

Alexandria ALEX

Alex-ID: agm005169689 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
ThCdSi2Rh5
Alex-ID
agm005169689
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
151.96
ų
Cell a
4.1711
Å
Cell b
4.1711
Å
Cell c
8.7340
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThCdSi2Rh5
Th
1.00 · 11.1%
Cd
1.00 · 11.1%
Si
2.00 · 22.2%
Rh
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1797
eV/atom
Formation energy
-0.6507
eV/atom
Corrected total energy
-61.8055
eV
Raw total energy
-61.8055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1529
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_234_spg123

Decomposition

Th2SiRh6 Cd41Rh8 Th(Si2Rh3)2 CdSiRh2

Computed at

2023-01-19 13:52:48.699596

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: agm005169689).

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 agm005169689
data_agm005169689
_cell_length_a     4.17115
_cell_length_b     4.17115
_cell_length_c     8.73402
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       151.95875
_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
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.50000 0.13464 1.00000
  Si2 Si 0.50000 0.50000 0.86536 1.00000
  Rh1 Rh 0.00000 0.50000 0.25681 1.00000
  Rh2 Rh 0.50000 0.00000 0.25681 1.00000
  Rh3 Rh 0.00000 0.50000 0.74319 1.00000
  Rh4 Rh 0.50000 0.00000 0.74319 1.00000
  Rh5 Rh 0.50000 0.50000 0.50000 1.00000
Get direct link