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Pr6In3Pt4RhPb

Alexandria ALEX

Alex-ID: agm010655211 · Space group: P-6m2 (#187)

Basic Information

Formula
Pr6In3Pt4RhPb
Alex-ID
agm010655211
Elements
5
Sites
15
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
393.09
ų
Cell a
10.0056
Å
Cell b
10.0056
Å
Cell c
4.5340
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6In3Pt4RhPb
Pr
6.00 · 40.0%
In
3.00 · 20.0%
Pt
4.00 · 26.7%
Rh
1.00 · 6.7%
Pb
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1561
eV/atom
Formation energy
-0.7292
eV/atom
Corrected total energy
-83.3626
eV
Raw total energy
-83.3626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8626
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC3D4E6_5_spg187

Decomposition

Pr3In3Pt2Rh Pr4Pb3 Pr3Pb4 PrPt

Computed at

2024-07-13 07:15:34.545112

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: agm010655211).

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 agm010655211
data_agm010655211
_cell_length_a     10.00557
_cell_length_b     10.00557
_cell_length_c     4.53399
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       393.09259
_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 0.68770 0.84385 0.50000 1.00000
  Pr2 Pr 0.15615 0.84385 0.50000 1.00000
  Pr3 Pr 0.15615 0.31230 0.50000 1.00000
  Pr4 Pr 0.41818 0.20909 0.00000 1.00000
  Pr5 Pr 0.79091 0.20909 0.00000 1.00000
  Pr6 Pr 0.79091 0.58182 0.00000 1.00000
  In1 In 0.12997 0.56499 0.00000 1.00000
  In2 In 0.43501 0.56499 0.00000 1.00000
  In3 In 0.43501 0.87003 0.00000 1.00000
  Pt1 Pt 0.33333 0.66667 0.50000 1.00000
  Pt2 Pt 0.96285 0.48143 0.50000 1.00000
  Pt3 Pt 0.51857 0.48143 0.50000 1.00000
  Pt4 Pt 0.51857 0.03715 0.50000 1.00000
  Rh1 Rh 0.66667 0.33333 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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