Navigation

HEAS Data Platform · Materials Science Database

Pu2U2Pt15

Alexandria ALEX

Alex-ID: agm003301010 · Space group: R-3m (#166)

Basic Information

Formula
Pu2U2Pt15
Alex-ID
agm003301010
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
346.74
ų
Cell a
7.0877
Å
Cell b
7.0877
Å
Cell c
7.0877
Å
α angle
82.09
°
β angle
82.09
°
γ angle
82.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2U2Pt15
Pu
2.00 · 10.5%
U
2.00 · 10.5%
Pt
15.00 · 78.9%

Energy & Stability

Energy above hull
0.1132
eV/atom
Formation energy
-0.4944
eV/atom
Corrected total energy
-151.9541
eV
Raw total energy
-151.9541
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
44.4596
Total magnetisation
10.0273
μB

Additional Information

Prototype ID

A2B2C15_1_spg166

Decomposition

PuUPt6 UPt4 PuPt5

Computed at

2022-01-18 05:15:59.013853

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: agm003301010).

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 agm003301010
data_agm003301010
_cell_length_a     7.08768
_cell_length_b     7.08768
_cell_length_c     7.08768
_cell_angle_alpha  82.08999
_cell_angle_beta   82.08999
_cell_angle_gamma  82.08999
_cell_volume       346.74251
_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
  Pu1 Pu 0.35317 0.35317 0.35317 1.00000
  Pu2 Pu 0.64683 0.64683 0.64683 1.00000
  U1 U 0.08684 0.08684 0.08684 1.00000
  U2 U 0.91316 0.91316 0.91316 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 0.67935 0.32065 1.00000
  Pt5 Pt 0.67935 0.32065 0.00000 1.00000
  Pt6 Pt 0.32065 0.00000 0.67935 1.00000
  Pt7 Pt 0.32065 0.67935 0.00000 1.00000
  Pt8 Pt 0.67935 0.00000 0.32065 1.00000
  Pt9 Pt 0.00000 0.32065 0.67935 1.00000
  Pt10 Pt 0.16172 0.65837 0.65837 1.00000
  Pt11 Pt 0.65837 0.65837 0.16172 1.00000
  Pt12 Pt 0.65837 0.16172 0.65837 1.00000
  Pt13 Pt 0.83828 0.34163 0.34163 1.00000
  Pt14 Pt 0.34163 0.34163 0.83828 1.00000
  Pt15 Pt 0.34163 0.83828 0.34163 1.00000
Get direct link