Navigation

HEAS Data Platform · Materials Science Database

PRh3

Alexandria ALEX

Alex-ID: agm005494841 · Space group: Pmmn (#59)

Basic Information

Formula
PRh3
Alex-ID
agm005494841
Elements
2
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
115.97
ų
Cell a
3.2511
Å
Cell b
5.5161
Å
Cell c
6.4666
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PRh3
P
2.00 · 25.0%
Rh
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2852
eV/atom
Formation energy
-0.2788
eV/atom
Corrected total energy
-57.1590
eV
Raw total energy
-57.1590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0397
eV
DOS at Fermi level
6.8202
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_56_spg59

Decomposition

PRh2 Rh

Computed at

2023-03-19 03:24:29.727834

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: agm005494841).

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 agm005494841
data_agm005494841
_cell_length_a     3.25114
_cell_length_b     5.51612
_cell_length_c     6.46659
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       115.96958
_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
  P1 P 0.00000 0.00000 0.72372 1.00000
  P2 P 0.50000 0.50000 0.27628 1.00000
  Rh1 Rh 0.50000 0.00000 0.46262 1.00000
  Rh2 Rh 0.00000 0.50000 0.53738 1.00000
  Rh3 Rh 0.00000 0.76252 0.16864 1.00000
  Rh4 Rh 0.00000 0.23748 0.16864 1.00000
  Rh5 Rh 0.50000 0.26252 0.83136 1.00000
  Rh6 Rh 0.50000 0.73748 0.83136 1.00000
Get direct link