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Pr4Pt2Cl3

Alexandria ALEX

Alex-ID: agm005692703 · Space group: P-3m1 (#164)

Basic Information

Formula
Pr4Pt2Cl3
Alex-ID
agm005692703
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
270.23
ų
Cell a
4.1752
Å
Cell b
4.1752
Å
Cell c
17.9005
Å
α angle
90.05
°
β angle
89.95
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Pt2Cl3
Pr
4.00 · 44.4%
Pt
2.00 · 22.2%
Cl
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0388
eV/atom
Formation energy
-1.6956
eV/atom
Corrected total energy
-50.3340
eV
Raw total energy
-50.3340
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1666
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Pr3PtCl3 PrPt

Computed at

2023-06-26 20:52:01.994839

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: agm005692703).

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 agm005692703
data_agm005692703
_cell_length_a     4.17516
_cell_length_b     4.17516
_cell_length_c     17.90055
_cell_angle_alpha  90.05465
_cell_angle_beta   89.94535
_cell_angle_gamma  120.00350
_cell_volume       270.22658
_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 0.33384 0.66616 0.87796 1.00000
  Pr2 Pr 0.99901 0.00099 0.30797 1.00000
  Pr3 Pr 0.00099 0.99901 0.69203 1.00000
  Pr4 Pr 0.66616 0.33384 0.12204 1.00000
  Pt1 Pt 0.66740 0.33260 0.78954 1.00000
  Pt2 Pt 0.33260 0.66740 0.21046 1.00000
  Cl1 Cl 0.66543 0.33457 0.40413 1.00000
  Cl2 Cl 0.00000 0.00000 0.00000 1.00000
  Cl3 Cl 0.33457 0.66543 0.59587 1.00000
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