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Th2Pd5Rh

Alexandria ALEX

Alex-ID: agm045404298 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Th2Pd5Rh
Alex-ID
agm045404298
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
147.87
ų
Cell a
5.9677
Å
Cell b
5.9677
Å
Cell c
5.9677
Å
α angle
121.03
°
β angle
121.03
°
γ angle
88.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Pd5Rh
Th
2.00 · 25.0%
Pd
5.00 · 62.5%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0127
eV/atom
Formation energy
-0.9499
eV/atom
Corrected total energy
-55.7595
eV
Raw total energy
-55.7595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9404
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_257_spg139

Decomposition

Th2Pd5Rh

Computed at

2025-01-03 09:16:38

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: agm045404298).

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 agm045404298
data_agm045404298
_cell_length_a     5.96771
_cell_length_b     5.96771
_cell_length_c     5.96771
_cell_angle_alpha  121.02800
_cell_angle_beta   121.02800
_cell_angle_gamma  88.22849
_cell_volume       147.87024
_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 0.50000 0.00000 0.50000 1.00000
  Th2 Th 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.00000 0.50000 0.00000 1.00000
  Pd3 Pd 0.50000 0.00000 0.00000 1.00000
  Pd4 Pd 0.50000 0.50000 0.50000 1.00000
  Pd5 Pd 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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