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Pt2RhI8

Alexandria ALEX

Alex-ID: agm005980554 · Space group: C2/m (#12)

Basic Information

Formula
Pt2RhI8
Alex-ID
agm005980554
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
474.96
ų
Cell a
9.6180
Å
Cell b
7.5800
Å
Cell c
8.4802
Å
α angle
94.90
°
β angle
90.00
°
γ angle
129.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt2RhI8
Pt
2.00 · 18.2%
Rh
1.00 · 9.1%
I
8.00 · 72.7%

Energy & Stability

Energy above hull
0.2146
eV/atom
Formation energy
0.0341
eV/atom
Corrected total energy
-31.5532
eV
Raw total energy
-31.5532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9029
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_353_spg12

Decomposition

Pt3I8 RhI3 PtI2

Computed at

2023-09-29 23:32:47

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: agm005980554).

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 agm005980554
data_agm005980554
_cell_length_a     9.61799
_cell_length_b     7.57996
_cell_length_c     8.48023
_cell_angle_alpha  94.90139
_cell_angle_beta   89.99986
_cell_angle_gamma  129.37814
_cell_volume       474.95758
_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
  Pt1 Pt 0.86519 0.73038 0.62128 1.00000
  Pt2 Pt 0.13481 0.26962 0.37872 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  I1 I 0.96296 0.29799 0.13328 1.00000
  I2 I 0.33504 0.29799 0.13328 1.00000
  I3 I 0.03704 0.70201 0.86672 1.00000
  I4 I 0.35336 0.70672 0.48222 1.00000
  I5 I 0.66496 0.70201 0.86672 1.00000
  I6 I 0.90569 0.81139 0.31663 1.00000
  I7 I 0.09431 0.18861 0.68337 1.00000
  I8 I 0.64664 0.29328 0.51778 1.00000
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