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Pr12Zn6Pt

Alexandria ALEX

Alex-ID: agm003688043 · Space group: R-3 (#148)

Basic Information

Formula
Pr12Zn6Pt
Alex-ID
agm003688043
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
621.50
ų
Cell a
8.6748
Å
Cell b
8.6748
Å
Cell c
8.6748
Å
α angle
99.64
°
β angle
99.64
°
γ angle
99.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr12Zn6Pt
Pr
12.00 · 63.2%
Zn
6.00 · 31.6%
Pt
1.00 · 5.3%

Energy & Stability

Energy above hull
0.2619
eV/atom
Formation energy
-0.0506
eV/atom
Corrected total energy
-72.1259
eV
Raw total energy
-72.1259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.0908
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_37_spg148

Decomposition

Pr2Zn Pr4Zn3 Pr7Pt3

Computed at

2022-04-13 09:32:21.097871

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: agm003688043).

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 agm003688043
data_agm003688043
_cell_length_a     8.67481
_cell_length_b     8.67481
_cell_length_c     8.67481
_cell_angle_alpha  99.64328
_cell_angle_beta   99.64328
_cell_angle_gamma  99.64328
_cell_volume       621.50359
_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 0.81215 0.57687 0.44014 1.00000
  Pr2 Pr 0.44014 0.81215 0.57687 1.00000
  Pr3 Pr 0.57687 0.44014 0.81215 1.00000
  Pr4 Pr 0.18785 0.42313 0.55986 1.00000
  Pr5 Pr 0.55986 0.18785 0.42313 1.00000
  Pr6 Pr 0.42313 0.55986 0.18785 1.00000
  Pr7 Pr 0.06730 0.97188 0.32553 1.00000
  Pr8 Pr 0.02812 0.67447 0.93270 1.00000
  Pr9 Pr 0.67447 0.93270 0.02812 1.00000
  Pr10 Pr 0.93270 0.02812 0.67447 1.00000
  Pr11 Pr 0.97188 0.32553 0.06730 1.00000
  Pr12 Pr 0.32553 0.06730 0.97188 1.00000
  Zn1 Zn 0.69210 0.86701 0.36295 1.00000
  Zn2 Zn 0.63705 0.30790 0.13299 1.00000
  Zn3 Zn 0.13299 0.63705 0.30790 1.00000
  Zn4 Zn 0.30790 0.13299 0.63705 1.00000
  Zn5 Zn 0.36295 0.69210 0.86701 1.00000
  Zn6 Zn 0.86701 0.36295 0.69210 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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