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Pr8Pt3CI4

Alexandria ALEX

Alex-ID: agm004716342 · Space group: R-3m (#166)

Basic Information

Formula
Pr8Pt3CI4
Alex-ID
agm004716342
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
501.89
ų
Cell a
8.4771
Å
Cell b
9.4344
Å
Cell c
8.4805
Å
α angle
116.75
°
β angle
119.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8Pt3CI4
Pr
8.00 · 50.0%
Pt
3.00 · 18.8%
C
1.00 · 6.3%
I
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0704
eV/atom
Formation energy
-0.9328
eV/atom
Corrected total energy
-86.8849
eV
Raw total energy
-86.8849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
12.8832
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB3C4D8_65_spg12

Decomposition

Pr7C3I10 Pr2PtI Pr7Pt3 PrPt

Computed at

2023-02-03 07:25:39.030160

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: agm004716342).

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 agm004716342
data_agm004716342
_cell_length_a     8.47715
_cell_length_b     9.43437
_cell_length_c     8.48053
_cell_angle_alpha  116.75252
_cell_angle_beta   119.98682
_cell_angle_gamma  90.00000
_cell_volume       501.88836
_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 0.21538 0.67989 0.96491 1.00000
  Pr2 Pr 0.21588 0.68017 0.43175 1.00000
  Pr3 Pr 0.27056 0.31205 0.54111 1.00000
  Pr4 Pr 0.74953 0.67989 0.96491 1.00000
  Pr5 Pr 0.25047 0.32011 0.03509 1.00000
  Pr6 Pr 0.72944 0.68795 0.45889 1.00000
  Pr7 Pr 0.78412 0.31983 0.56825 1.00000
  Pr8 Pr 0.78462 0.32011 0.03509 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
  C1 C 0.00000 0.50000 0.00000 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
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