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ThPRh

Alexandria ALEX

Alex-ID: agm005607282 · Space group: P-6m2 (#187)

Basic Information

Formula
ThPRh
Alex-ID
agm005607282
Elements
3
Sites
9
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
178.07
ų
Cell a
4.2021
Å
Cell b
4.2022
Å
Cell c
11.6445
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThPRh
Th
3.00 · 33.3%
P
3.00 · 33.3%
Rh
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-1.3276
eV/atom
Corrected total energy
-72.4994
eV
Raw total energy
-72.4994
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.3975
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10787_spg187

Decomposition

ThPRh

Computed at

2023-06-18 06:21:53.513118

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: agm005607282).

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 agm005607282
data_agm005607282
_cell_length_a     4.20212
_cell_length_b     4.20217
_cell_length_c     11.64455
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00002
_cell_angle_gamma  119.99959
_cell_volume       178.07286
_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 0.49471 0.98941 0.00000 1.00000
  Th2 Th 0.49471 0.98942 0.66788 1.00000
  Th3 Th 0.49472 0.98942 0.33212 1.00000
  P1 P 0.16136 0.32270 0.16403 1.00000
  P2 P 0.16135 0.32270 0.83597 1.00000
  P3 P 0.82803 0.65606 0.50000 1.00000
  Rh1 Rh 0.82802 0.65605 0.17082 1.00000
  Rh2 Rh 0.82802 0.65605 0.82918 1.00000
  Rh3 Rh 0.16134 0.32269 0.50000 1.00000
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