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ThPaRh2

Alexandria ALEX

Alex-ID: agm005676172 · Space group: P2_1/m (#11)

Basic Information

Formula
ThPaRh2
Alex-ID
agm005676172
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
179.91
ų
Cell a
4.1021
Å
Cell b
7.9929
Å
Cell c
7.7601
Å
α angle
135.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThPaRh2
Th
2.00 · 25.0%
Pa
2.00 · 25.0%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-0.8423
eV/atom
Corrected total energy
-69.9863
eV
Raw total energy
-69.9863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2210
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_961_spg11

Decomposition

PaRh ThRh

Computed at

2023-07-13 10:28:28.651828

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: agm005676172).

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 agm005676172
data_agm005676172
_cell_length_a     4.10207
_cell_length_b     7.99289
_cell_length_c     7.76012
_cell_angle_alpha  135.00215
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       179.90513
_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 0.25000 0.23042 0.04434 1.00000
  Th2 Th 0.75000 0.76958 0.95566 1.00000
  Pa1 Pa 0.75000 0.77431 0.45819 1.00000
  Pa2 Pa 0.25000 0.22569 0.54181 1.00000
  Rh1 Rh 0.25000 0.70649 0.17206 1.00000
  Rh2 Rh 0.75000 0.29351 0.82794 1.00000
  Rh3 Rh 0.75000 0.30154 0.36150 1.00000
  Rh4 Rh 0.25000 0.69846 0.63850 1.00000
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