Pu14(UPt2)3

Alexandria ALEX

Alex-ID: agm008450010 · Space group: P3m1 (#156)

Alexandria Database API

Basic Information

Formula

Pu14(UPt2)3

Alex-ID

agm008450010

Elements

Sites

Space group

P3m1 (#156)

Crystal system

trigonal

Volume

514.72

Å³

Cell a

9.9306

Cell b

9.9306

Cell c

6.0268

α angle

90.00

β angle

90.00

γ angle

120.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pu14(UPt2)3

14.00 · 60.9%

3.00 · 13.0%

6.00 · 26.1%

Energy & Stability

Energy above hull

0.1460

eV/atom

Formation energy

-0.2631

eV/atom

Corrected total energy

-277.0905

Raw total energy

-277.0905

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

89.6859

Total magnetisation

1.2149

μB

Additional Information

Prototype ID

A3B6C14_1_spg143

Decomposition

Pu4Pt3 Pu U

Computed at

2024-07-06 04:30:19.335390

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: agm008450010).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008450010
data_agm008450010
_cell_length_a     9.93058
_cell_length_b     9.93058
_cell_length_c     6.02683
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       514.71763
_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 0.17183 0.34366 0.07655 1.00000
  Pu2 Pu 0.17183 0.82817 0.07655 1.00000
  Pu3 Pu 0.65634 0.82817 0.07655 1.00000
  Pu4 Pu 0.18937 0.37874 0.52208 1.00000
  Pu5 Pu 0.18937 0.81063 0.52208 1.00000
  Pu6 Pu 0.62126 0.81063 0.52208 1.00000
  Pu7 Pu 0.33333 0.66667 0.42058 1.00000
  Pu8 Pu 0.00000 0.00000 0.89056 1.00000
  Pu9 Pu 0.90748 0.45374 0.27780 1.00000
  Pu10 Pu 0.54626 0.09252 0.27780 1.00000
  Pu11 Pu 0.54626 0.45374 0.27780 1.00000
  Pu12 Pu 0.35395 0.17697 0.76346 1.00000
  Pu13 Pu 0.82303 0.64605 0.76346 1.00000
  Pu14 Pu 0.82303 0.17697 0.76346 1.00000
  U1 U 0.33333 0.66667 0.02285 1.00000
  U2 U 0.00000 0.00000 0.48660 1.00000
  U3 U 0.66667 0.33333 0.80087 1.00000
  Pt1 Pt 0.03667 0.51834 0.77572 1.00000
  Pt2 Pt 0.48166 0.96333 0.77572 1.00000
  Pt3 Pt 0.48166 0.51834 0.77572 1.00000
  Pt4 Pt 0.27952 0.13976 0.26311 1.00000
  Pt5 Pt 0.86024 0.72048 0.26311 1.00000
  Pt6 Pt 0.86024 0.13976 0.26311 1.00000

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