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ThP2Rh3

Alexandria ALEX

Alex-ID: agm021001089 · Space group: C2/m (#12)

Basic Information

Formula
ThP2Rh3
Alex-ID
agm021001089
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
197.24
ų
Cell a
7.8451
Å
Cell b
7.8451
Å
Cell c
7.1748
Å
α angle
65.42
°
β angle
114.58
°
γ angle
150.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThP2Rh3
Th
2.00 · 16.7%
P
4.00 · 33.3%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0954
eV/atom
Formation energy
-1.0028
eV/atom
Corrected total energy
-92.6268
eV
Raw total energy
-92.6268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
7.6608
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_183_spg12

Decomposition

PRh2 Th7P12Rh17

Computed at

2025-04-14 05:46:19

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: agm021001089).

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 agm021001089
data_agm021001089
_cell_length_a     7.84509
_cell_length_b     7.84509
_cell_length_c     7.17477
_cell_angle_alpha  65.41678
_cell_angle_beta   114.58322
_cell_angle_gamma  150.34082
_cell_volume       197.23938
_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 0.84367 0.15633 0.92778 1.00000
  Th2 Th 0.15633 0.84367 0.07222 1.00000
  P1 P 0.48201 0.51799 0.82695 1.00000
  P2 P 0.51799 0.48201 0.17305 1.00000
  P3 P 0.81249 0.18751 0.31834 1.00000
  P4 P 0.18751 0.81249 0.68166 1.00000
  Rh1 Rh 0.31690 0.68310 0.58140 1.00000
  Rh2 Rh 0.95737 0.04263 0.64775 1.00000
  Rh3 Rh 0.60317 0.39683 0.70064 1.00000
  Rh4 Rh 0.39683 0.60317 0.29936 1.00000
  Rh5 Rh 0.04263 0.95737 0.35225 1.00000
  Rh6 Rh 0.68310 0.31690 0.41860 1.00000
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