Navigation

HEAS Data Platform · Materials Science Database

P3Rh2

Alexandria ALEX

Alex-ID: agm002178071 · Space group: C2/m (#12)

Basic Information

Formula
P3Rh2
Alex-ID
agm002178071
Elements
2
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
162.41
ų
Cell a
4.4118
Å
Cell b
5.7735
Å
Cell c
7.8148
Å
α angle
68.32
°
β angle
79.82
°
γ angle
61.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P3Rh2
P
6.00 · 60.0%
Rh
4.00 · 40.0%

Energy & Stability

Energy above hull
0.5138
eV/atom
Formation energy
-0.1537
eV/atom
Corrected total energy
-63.4015
eV
Raw total energy
-63.4015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
5.7747
Total magnetisation
0.2539
μB

Additional Information

Prototype ID

A2B3_299_spg12

Decomposition

P2Rh PRh2

Computed at

2018-06-09 15:12:18

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: agm002178071).

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 agm002178071
data_agm002178071
_cell_length_a     4.41179
_cell_length_b     5.77353
_cell_length_c     7.81477
_cell_angle_alpha  68.32147
_cell_angle_beta   79.81525
_cell_angle_gamma  61.40093
_cell_volume       162.40696
_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 0.54073 0.29128 1.00000 1.00000
  P2 P 0.45927 0.70872 0.00000 1.00000
  P3 P 0.79415 0.82164 0.76261 1.00000
  P4 P 0.20585 0.41576 0.76261 1.00000
  P5 P 0.79415 0.58424 0.23739 1.00000
  P6 P 0.20585 0.17836 0.23739 1.00000
  Rh1 Rh 0.00000 0.90351 0.19299 1.00000
  Rh2 Rh 1.00000 0.09649 0.80701 1.00000
  Rh3 Rh 0.50000 0.00000 0.50000 1.00000
  Rh4 Rh 0.50000 0.50000 0.50000 1.00000
Get direct link