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Pr6Pt8I

Alexandria ALEX

Alex-ID: agm071753619 · Space group: Immm (#71)

Basic Information

Formula
Pr6Pt8I
Alex-ID
agm071753619
Elements
3
Sites
15
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
358.98
ų
Cell a
6.8048
Å
Cell b
8.2258
Å
Cell c
8.3442
Å
α angle
119.54
°
β angle
114.07
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Pt8I
Pr
6.00 · 40.0%
Pt
8.00 · 53.3%
I
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1282
eV/atom
Formation energy
-0.9593
eV/atom
Corrected total energy
-93.3478
eV
Raw total energy
-93.3478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6133
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_84_spg148

Decomposition

Pr15Pt32 PrPt PrI3

Computed at

2024-10-06 15:03:47.291969

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: agm071753619).

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 agm071753619
data_agm071753619
_cell_length_a     6.80478
_cell_length_b     8.22581
_cell_length_c     8.34416
_cell_angle_alpha  119.54325
_cell_angle_beta   114.06939
_cell_angle_gamma  89.97274
_cell_volume       358.97879
_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 0.67254 0.95631 0.34504 1.00000
  Pr2 Pr 0.67271 0.38873 0.34504 1.00000
  Pr3 Pr 0.00017 0.73629 0.00000 1.00000
  Pr4 Pr 0.32746 0.04369 0.65496 1.00000
  Pr5 Pr 0.32729 0.61127 0.65496 1.00000
  Pr6 Pr 0.99983 0.26371 1.00000 1.00000
  Pt1 Pt 0.97762 0.67661 0.35319 1.00000
  Pt2 Pt 0.02238 0.32339 0.64681 1.00000
  Pt3 Pt 0.37610 0.67674 0.35351 1.00000
  Pt4 Pt 0.70142 0.99983 0.99954 1.00000
  Pt5 Pt 0.82930 0.82900 0.65799 1.00000
  Pt6 Pt 0.62390 0.32326 0.64649 1.00000
  Pt7 Pt 0.29858 0.00017 0.00046 1.00000
  Pt8 Pt 0.17070 0.17100 0.34201 1.00000
  I1 I 0.50000 0.50000 0.00000 1.00000
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