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Pr4Rh2Cl3

Alexandria ALEX

Alex-ID: agm005694600 · Space group: P-3m1 (#164)

Basic Information

Formula
Pr4Rh2Cl3
Alex-ID
agm005694600
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
262.66
ų
Cell a
4.0846
Å
Cell b
4.0846
Å
Cell c
18.1787
Å
α angle
90.04
°
β angle
89.96
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Rh2Cl3
Pr
4.00 · 44.4%
Rh
2.00 · 22.2%
Cl
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0348
eV/atom
Formation energy
-1.5207
eV/atom
Corrected total energy
-51.2865
eV
Raw total energy
-51.2864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3203
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Pr2RhCl PrRh PrCl3

Computed at

2023-06-26 21:18:59.824816

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: agm005694600).

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 agm005694600
data_agm005694600
_cell_length_a     4.08463
_cell_length_b     4.08463
_cell_length_c     18.17872
_cell_angle_alpha  90.03906
_cell_angle_beta   89.96094
_cell_angle_gamma  120.00064
_cell_volume       262.66124
_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 0.33356 0.66644 0.87532 1.00000
  Pr2 Pr 0.99941 0.00059 0.30664 1.00000
  Pr3 Pr 0.00059 0.99941 0.69336 1.00000
  Pr4 Pr 0.66644 0.33356 0.12468 1.00000
  Rh1 Rh 0.66705 0.33295 0.78979 1.00000
  Rh2 Rh 0.33295 0.66705 0.21021 1.00000
  Cl1 Cl 0.66587 0.33413 0.40440 1.00000
  Cl2 Cl 0.00000 0.00000 0.00000 1.00000
  Cl3 Cl 0.33413 0.66587 0.59560 1.00000
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