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Pr8Rh3I4Cl

Alexandria ALEX

Alex-ID: agm004736623 · Space group: R-3m (#166)

Basic Information

Formula
Pr8Rh3I4Cl
Alex-ID
agm004736623
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
511.40
ų
Cell a
8.5333
Å
Cell b
9.4883
Å
Cell c
8.5358
Å
α angle
116.75
°
β angle
119.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8Rh3I4Cl
Pr
8.00 · 50.0%
Rh
3.00 · 18.8%
I
4.00 · 25.0%
Cl
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0627
eV/atom
Formation energy
-0.9970
eV/atom
Corrected total energy
-83.7318
eV
Raw total energy
-83.7318
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
8.4691
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_65_spg12

Decomposition

Pr2Cl3 PrI2 Pr2RhI Pr

Computed at

2023-02-03 11:23:45.196480

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: agm004736623).

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 agm004736623
data_agm004736623
_cell_length_a     8.53333
_cell_length_b     9.48828
_cell_length_c     8.53583
_cell_angle_alpha  116.75178
_cell_angle_beta   119.99033
_cell_angle_gamma  90.00000
_cell_volume       511.39591
_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
  Pr1 Pr 0.24134 0.69125 0.94984 1.00000
  Pr2 Pr 0.24138 0.69124 0.48277 1.00000
  Pr3 Pr 0.27188 0.31569 0.54377 1.00000
  Pr4 Pr 0.70850 0.69125 0.94984 1.00000
  Pr5 Pr 0.29150 0.30875 0.05016 1.00000
  Pr6 Pr 0.72812 0.68431 0.45623 1.00000
  Pr7 Pr 0.75862 0.30876 0.51723 1.00000
  Pr8 Pr 0.75866 0.30875 0.05016 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.50000 0.50000 0.50000 1.00000
  Rh3 Rh 0.00000 0.50000 0.50000 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
  I2 I 0.50000 0.00000 0.50000 1.00000
  I3 I 0.00000 0.00000 0.00000 1.00000
  I4 I 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.00000 0.50000 0.00000 1.00000
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