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Pr6Rh3Cl2

Alexandria ALEX

Alex-ID: agm005606566 · Space group: C2/m (#12)

Basic Information

Formula
Pr6Rh3Cl2
Alex-ID
agm005606566
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
326.73
ų
Cell a
7.1880
Å
Cell b
7.1915
Å
Cell c
7.6813
Å
α angle
81.02
°
β angle
71.81
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Rh3Cl2
Pr
6.00 · 54.5%
Rh
3.00 · 27.3%
Cl
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0454
eV/atom
Formation energy
-1.0484
eV/atom
Corrected total energy
-64.7981
eV
Raw total energy
-64.7981
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5140
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C6_239_spg12

Decomposition

Pr5Rh3 Pr2RhCl Pr7Rh3

Computed at

2023-06-12 09:35:35.294930

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: agm005606566).

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 agm005606566
data_agm005606566
_cell_length_a     7.18796
_cell_length_b     7.19152
_cell_length_c     7.68128
_cell_angle_alpha  81.02275
_cell_angle_beta   71.80575
_cell_angle_gamma  60.01640
_cell_volume       326.72902
_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 0.40552 0.67032 0.78520 1.00000
  Pr2 Pr 0.73375 1.00000 0.78863 1.00000
  Pr3 Pr 0.07584 0.32968 0.78520 1.00000
  Pr4 Pr 0.26625 0.00000 0.21137 1.00000
  Pr5 Pr 0.59448 0.32968 0.21480 1.00000
  Pr6 Pr 0.92416 0.67032 0.21480 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.32943 0.34114 0.00000 1.00000
  Rh3 Rh 0.67057 0.65886 1.00000 1.00000
  Cl1 Cl 0.16632 0.66735 0.50000 1.00000
  Cl2 Cl 0.83368 0.33265 0.50000 1.00000
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