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Th2PdRh4

Alexandria ALEX

Alex-ID: agm003445293 · Space group: I4/mmm (#139)

Basic Information

Formula
Th2PdRh4
Alex-ID
agm003445293
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
141.01
ų
Cell a
3.9397
Å
Cell b
3.9397
Å
Cell c
9.5026
Å
α angle
101.96
°
β angle
101.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2PdRh4
Th
2.00 · 28.6%
Pd
1.00 · 14.3%
Rh
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2418
eV/atom
Formation energy
-0.5791
eV/atom
Corrected total energy
-53.4967
eV
Raw total energy
-53.4967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
9.6599
Total magnetisation
0.0029
μB

Additional Information

Prototype ID

AB2C4_909_spg139

Decomposition

ThRh2 ThRh3 Th2Pd5Rh

Computed at

2022-02-19 02:36:46.563893

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: agm003445293).

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 agm003445293
data_agm003445293
_cell_length_a     3.93971
_cell_length_b     3.93971
_cell_length_c     9.50255
_cell_angle_alpha  101.96403
_cell_angle_beta   101.96403
_cell_angle_gamma  90.00000
_cell_volume       141.01188
_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 0.61063 0.61063 0.22126 1.00000
  Th2 Th 0.38937 0.38937 0.77874 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.14710 0.14710 0.29421 1.00000
  Rh2 Rh 0.85290 0.85290 0.70579 1.00000
  Rh3 Rh 0.75000 0.25000 0.50000 1.00000
  Rh4 Rh 0.25000 0.75000 0.50000 1.00000
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