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Pm4PRh4

Alexandria ALEX

Alex-ID: agm006038862 · Space group: P4_2/n (#86)

Basic Information

Formula
Pm4PRh4
Alex-ID
agm006038862
Elements
3
Sites
18
Space group
P4_2/n (#86)
Crystal system
tetragonal
Volume
405.05
ų
Cell a
5.6570
Å
Cell b
8.4618
Å
Cell c
8.4618
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4PRh4
Pm
8.00 · 44.4%
P
2.00 · 11.1%
Rh
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1149
eV/atom
Formation energy
-0.7767
eV/atom
Corrected total energy
-121.6177
eV
Raw total energy
-121.6177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0507
eV
DOS at Fermi level
10.2883
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_177_spg86

Decomposition

PmPRh PmRh

Computed at

2023-08-11 01:14:06.419967

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: agm006038862).

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 agm006038862
data_agm006038862
_cell_length_a     5.65695
_cell_length_b     8.46185
_cell_length_c     8.46184
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       405.05388
_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 0.35576 0.28412 0.93949 1.00000
  Pm2 Pm 0.85576 0.56051 0.78412 1.00000
  Pm3 Pm 0.35576 0.71588 0.06051 1.00000
  Pm4 Pm 0.14424 0.21588 0.56051 1.00000
  Pm5 Pm 0.64424 0.93949 0.71588 1.00000
  Pm6 Pm 0.14424 0.78412 0.43949 1.00000
  Pm7 Pm 0.85576 0.43949 0.21588 1.00000
  Pm8 Pm 0.64424 0.06051 0.28412 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.64910 0.72474 0.39751 1.00000
  Rh2 Rh 0.64910 0.27526 0.60249 1.00000
  Rh3 Rh 0.14910 0.89751 0.77526 1.00000
  Rh4 Rh 0.85090 0.22474 0.89751 1.00000
  Rh5 Rh 0.85090 0.77526 0.10249 1.00000
  Rh6 Rh 0.35090 0.39751 0.27526 1.00000
  Rh7 Rh 0.35090 0.60249 0.72474 1.00000
  Rh8 Rh 0.14910 0.10249 0.22474 1.00000
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