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Pr8Pt3I4Br

Alexandria ALEX

Alex-ID: agm004714280 · Space group: R-3m (#166)

Basic Information

Formula
Pr8Pt3I4Br
Alex-ID
agm004714280
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
525.05
ų
Cell a
8.7227
Å
Cell b
9.4246
Å
Cell c
8.7241
Å
α angle
117.55
°
β angle
120.01
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8Pt3I4Br
Pr
8.00 · 50.0%
Pt
3.00 · 18.8%
I
4.00 · 25.0%
Br
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0739
eV/atom
Formation energy
-1.0545
eV/atom
Corrected total energy
-81.2802
eV
Raw total energy
-81.2802
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.7079
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Pr2PtI Pr7Pt3 Pr3PtBr3 Pr3PtI3

Computed at

2023-02-03 02:52:11.770414

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: agm004714280).

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 agm004714280
data_agm004714280
_cell_length_a     8.72275
_cell_length_b     9.42458
_cell_length_c     8.72406
_cell_angle_alpha  117.55357
_cell_angle_beta   120.01395
_cell_angle_gamma  89.98135
_cell_volume       525.04952
_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 0.24385 0.69947 0.95554 1.00000
  Pr2 Pr 0.24344 0.69913 0.48694 1.00000
  Pr3 Pr 0.27274 0.31807 0.54530 1.00000
  Pr4 Pr 0.71194 0.69937 0.95565 1.00000
  Pr5 Pr 0.28806 0.30063 0.04435 1.00000
  Pr6 Pr 0.72726 0.68193 0.45470 1.00000
  Pr7 Pr 0.75656 0.30087 0.51306 1.00000
  Pr8 Pr 0.75615 0.30053 0.04446 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.50000 0.50000 0.50000 1.00000
  Pt3 Pt 0.00000 0.50000 0.50000 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
  I2 I 0.50000 0.00000 0.50000 1.00000
  I3 I 0.00000 0.00000 0.00000 1.00000
  I4 I 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.00000 0.50000 0.00000 1.00000
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