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Pm3(PRh)4

Alexandria ALEX

Alex-ID: agm005708237 · Space group: Immm (#71)

Basic Information

Formula
Pm3(PRh)4
Alex-ID
agm005708237
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
197.43
ų
Cell a
4.0851
Å
Cell b
3.9932
Å
Cell c
12.4357
Å
α angle
99.24
°
β angle
99.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(PRh)4
Pm
3.00 · 27.3%
P
4.00 · 36.4%
Rh
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2128
eV/atom
Corrected total energy
-78.6376
eV
Raw total energy
-78.6376
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4571
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

Pm3(PRh)4

Computed at

2023-06-29 21:53:11.997733

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: agm005708237).

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 agm005708237
data_agm005708237
_cell_length_a     4.08506
_cell_length_b     3.99323
_cell_length_c     12.43565
_cell_angle_alpha  99.23917
_cell_angle_beta   99.45355
_cell_angle_gamma  90.00001
_cell_volume       197.43459
_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
  Pm1 Pm 0.35454 0.85454 0.70909 1.00000
  Pm2 Pm 0.64546 0.14546 0.29091 1.00000
  Pm3 Pm 0.00000 0.00000 0.00000 1.00000
  P1 P 0.80747 0.30747 0.61495 1.00000
  P2 P 0.45126 0.45126 0.90253 1.00000
  P3 P 0.54874 0.54874 0.09747 1.00000
  P4 P 0.19253 0.69253 0.38505 1.00000
  Rh1 Rh 0.24761 0.24761 0.49521 1.00000
  Rh2 Rh 0.09586 0.59586 0.19171 1.00000
  Rh3 Rh 0.90414 0.40414 0.80829 1.00000
  Rh4 Rh 0.75239 0.75239 0.50479 1.00000
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