Navigation

HEAS Data Platform · Materials Science Database

ThGe2PdRh5

Alexandria ALEX

Alex-ID: agm005148261 · Space group: P4/mmm (#123)

Basic Information

Formula
ThGe2PdRh5
Alex-ID
agm005148261
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
154.66
ų
Cell a
4.1021
Å
Cell b
4.1021
Å
Cell c
9.1912
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThGe2PdRh5
Th
1.00 · 11.1%
Ge
2.00 · 22.2%
Pd
1.00 · 11.1%
Rh
5.00 · 55.6%

Energy & Stability

Energy above hull
0.3018
eV/atom
Formation energy
-0.3776
eV/atom
Corrected total energy
-62.0059
eV
Raw total energy
-62.0059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3161
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_234_spg123

Decomposition

Th2Pd5Rh GeRh2 Th4GeRh12 Th(Ge2Rh3)2

Computed at

2023-01-07 20:49:43.161182

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: agm005148261).

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 agm005148261
data_agm005148261
_cell_length_a     4.10212
_cell_length_b     4.10212
_cell_length_c     9.19123
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       154.66415
_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
  Ge1 Ge 0.50000 0.50000 0.13004 1.00000
  Ge2 Ge 0.50000 0.50000 0.86996 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.00000 0.50000 0.27167 1.00000
  Rh2 Rh 0.50000 0.00000 0.27167 1.00000
  Rh3 Rh 0.00000 0.50000 0.72833 1.00000
  Rh4 Rh 0.50000 0.00000 0.72833 1.00000
  Rh5 Rh 0.50000 0.50000 0.50000 1.00000
Get direct link