Navigation

HEAS Data Platform · Materials Science Database

ThPdRh

Alexandria ALEX

Alex-ID: agm070437726 · Space group: I4/mmm (#139)

Basic Information

Formula
ThPdRh
Alex-ID
agm070437726
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
124.17
ų
Cell a
7.2645
Å
Cell b
7.2645
Å
Cell c
7.2645
Å
α angle
145.22
°
β angle
145.22
°
γ angle
50.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThPdRh
Th
2.00 · 33.3%
Pd
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0602
eV/atom
Formation energy
-0.8822
eV/atom
Corrected total energy
-45.2262
eV
Raw total energy
-45.2262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0551
eV
DOS at Fermi level
3.1402
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7604_spg2

Decomposition

ThPdRh

Computed at

2024-12-09 14:34:09

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: agm070437726).

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 agm070437726
data_agm070437726
_cell_length_a     7.26446
_cell_length_b     7.26446
_cell_length_c     7.26446
_cell_angle_alpha  145.21503
_cell_angle_beta   145.21503
_cell_angle_gamma  50.01420
_cell_volume       124.17013
_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 0.35174 0.35174 0.00000 1.00000
  Th2 Th 0.64826 0.64826 0.00000 1.00000
  Pd1 Pd 0.13492 0.13492 0.00000 1.00000
  Pd2 Pd 0.86508 0.86508 0.00000 1.00000
  Rh1 Rh 0.50000 0.00000 0.50000 1.00000
  Rh2 Rh 0.00000 0.50000 0.50000 1.00000
Get direct link