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Pm3PuPt8

Alexandria ALEX

Alex-ID: agm054334516 · Space group: R3m (#160)

Basic Information

Formula
Pm3PuPt8
Alex-ID
agm054334516
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
234.00
ų
Cell a
9.5196
Å
Cell b
9.5196
Å
Cell c
9.5196
Å
α angle
33.49
°
β angle
33.49
°
γ angle
33.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3PuPt8
Pm
3.00 · 25.0%
Pu
1.00 · 8.3%
Pt
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-0.9837
eV/atom
Corrected total energy
-89.0924
eV
Raw total energy
-89.0924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.3395
Total magnetisation
5.6464
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

PmPt2 PuPt2

Computed at

2024-11-13 09:57:56.509381

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: agm054334516).

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 agm054334516
data_agm054334516
_cell_length_a     9.51964
_cell_length_b     9.51964
_cell_length_c     9.51964
_cell_angle_alpha  33.49477
_cell_angle_beta   33.49477
_cell_angle_gamma  33.49477
_cell_volume       234.00171
_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
  Pm1 Pm 0.62404 0.62404 0.62404 1.00000
  Pm2 Pm 0.00203 0.00203 0.00203 1.00000
  Pm3 Pm 0.49785 0.49785 0.49785 1.00000
  Pu1 Pu 0.12614 0.12614 0.12614 1.00000
  Pt1 Pt 0.06127 0.56291 0.56291 1.00000
  Pt2 Pt 0.56285 0.06261 0.06261 1.00000
  Pt3 Pt 0.56291 0.56291 0.06127 1.00000
  Pt4 Pt 0.06261 0.06261 0.56285 1.00000
  Pt5 Pt 0.81235 0.81235 0.81235 1.00000
  Pt6 Pt 0.31245 0.31245 0.31245 1.00000
  Pt7 Pt 0.56291 0.06127 0.56291 1.00000
  Pt8 Pt 0.06261 0.56285 0.06261 1.00000
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