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Pr2Pu2Pt15

Alexandria ALEX

Alex-ID: agm003300992 · Space group: R-3m (#166)

Basic Information

Formula
Pr2Pu2Pt15
Alex-ID
agm003300992
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
352.92
ų
Cell a
7.1220
Å
Cell b
7.1220
Å
Cell c
7.1220
Å
α angle
82.59
°
β angle
82.59
°
γ angle
82.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Pu2Pt15
Pr
2.00 · 10.5%
Pu
2.00 · 10.5%
Pt
15.00 · 78.9%

Energy & Stability

Energy above hull
0.1092
eV/atom
Formation energy
-0.5914
eV/atom
Corrected total energy
-140.7888
eV
Raw total energy
-140.7888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.1988
Total magnetisation
9.8769
μB

Additional Information

Prototype ID

A2B2C15_1_spg166

Decomposition

PrPu2Pt9 PuPt3 PrPt5

Computed at

2022-01-18 05:00:31.995246

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: agm003300992).

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 agm003300992
data_agm003300992
_cell_length_a     7.12198
_cell_length_b     7.12198
_cell_length_c     7.12198
_cell_angle_alpha  82.59461
_cell_angle_beta   82.59461
_cell_angle_gamma  82.59461
_cell_volume       352.92112
_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 0.35422 0.35422 0.35422 1.00000
  Pr2 Pr 0.64578 0.64578 0.64578 1.00000
  Pu1 Pu 0.09766 0.09766 0.09766 1.00000
  Pu2 Pu 0.90234 0.90234 0.90234 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.50000 1.00000
  Pt3 Pt 0.00000 0.50000 0.00000 1.00000
  Pt4 Pt 0.00000 0.68494 0.31506 1.00000
  Pt5 Pt 0.68494 0.31506 0.00000 1.00000
  Pt6 Pt 0.31506 0.00000 0.68494 1.00000
  Pt7 Pt 0.31506 0.68494 0.00000 1.00000
  Pt8 Pt 0.68494 0.00000 0.31506 1.00000
  Pt9 Pt 0.00000 0.31506 0.68494 1.00000
  Pt10 Pt 0.16174 0.65445 0.65445 1.00000
  Pt11 Pt 0.65445 0.65445 0.16174 1.00000
  Pt12 Pt 0.65445 0.16174 0.65445 1.00000
  Pt13 Pt 0.83826 0.34555 0.34555 1.00000
  Pt14 Pt 0.34555 0.34555 0.83826 1.00000
  Pt15 Pt 0.34555 0.83826 0.34555 1.00000
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