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Pr6PtRh2I3

Alexandria ALEX

Alex-ID: agm034570876 · Space group: C2/m (#12)

Basic Information

Formula
Pr6PtRh2I3
Alex-ID
agm034570876
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
383.28
ų
Cell a
10.4464
Å
Cell b
10.4464
Å
Cell c
9.5520
Å
α angle
68.33
°
β angle
111.67
°
γ angle
156.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6PtRh2I3
Pr
6.00 · 50.0%
Pt
1.00 · 8.3%
Rh
2.00 · 16.7%
I
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-0.9918
eV/atom
Corrected total energy
-66.0466
eV
Raw total energy
-66.0466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3941
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

Pr6Pt2RhI3 Pr2RhI

Computed at

2024-12-20 09:04:55

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: agm034570876).

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 agm034570876
data_agm034570876
_cell_length_a     10.44638
_cell_length_b     10.44638
_cell_length_c     9.55199
_cell_angle_alpha  68.33124
_cell_angle_beta   111.66876
_cell_angle_gamma  156.60927
_cell_volume       383.27768
_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 0.34396 0.65604 0.37482 1.00000
  Pr2 Pr 0.68132 0.31868 0.04841 1.00000
  Pr3 Pr 0.65604 0.34396 0.62518 1.00000
  Pr4 Pr 0.01660 0.98340 0.71854 1.00000
  Pr5 Pr 0.98340 0.01660 0.28146 1.00000
  Pr6 Pr 0.31868 0.68132 0.95159 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.83262 0.16738 0.16515 1.00000
  Rh2 Rh 0.16738 0.83262 0.83485 1.00000
  I1 I 0.50000 0.50000 0.00000 1.00000
  I2 I 0.83413 0.16587 0.66518 1.00000
  I3 I 0.16587 0.83413 0.33482 1.00000
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