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P5Rh

Alexandria ALEX

Alex-ID: agm005444528 · Space group: Cm (#8)

Basic Information

Formula
P5Rh
Alex-ID
agm005444528
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
111.32
ų
Cell a
6.0325
Å
Cell b
6.0325
Å
Cell c
7.3466
Å
α angle
55.31
°
β angle
55.31
°
γ angle
31.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P5Rh
P
5.00 · 83.3%
Rh
1.00 · 16.7%

Energy & Stability

Energy above hull
0.4514
eV/atom
Formation energy
0.0634
eV/atom
Corrected total energy
-34.0204
eV
Raw total energy
-34.0204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2323
eV
DOS at Fermi level
1.8032
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_330_spg8

Decomposition

P3Rh P

Computed at

2023-03-21 17:39:24.741459

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: agm005444528).

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 agm005444528
data_agm005444528
_cell_length_a     6.03248
_cell_length_b     6.03248
_cell_length_c     7.34661
_cell_angle_alpha  55.31182
_cell_angle_beta   55.31182
_cell_angle_gamma  31.06585
_cell_volume       111.31913
_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 0.94639 0.94639 0.11188 1.00000
  P2 P 0.72264 0.72264 0.75433 1.00000
  P3 P 0.29066 0.29066 0.30908 1.00000
  P4 P 0.37436 0.37436 0.68123 1.00000
  P5 P 0.07916 0.07916 0.25943 1.00000
  Rh1 Rh 0.75346 0.75346 0.05072 1.00000
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