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Pu2UPt2

Alexandria ALEX

Alex-ID: agm005961444 · Space group: C2/m (#12)

Basic Information

Formula
Pu2UPt2
Alex-ID
agm005961444
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
200.21
ų
Cell a
4.5592
Å
Cell b
5.7339
Å
Cell c
9.1985
Å
α angle
102.29
°
β angle
75.65
°
γ angle
66.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2UPt2
Pu
4.00 · 40.0%
U
2.00 · 20.0%
Pt
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1359
eV/atom
Formation energy
-0.4827
eV/atom
Corrected total energy
-109.0831
eV
Raw total energy
-109.0831
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
19.2266
Total magnetisation
-1.2634
μB

Additional Information

Prototype ID

AB2C2_484_spg12

Decomposition

U PuPt

Computed at

2023-08-04 10:22:34.317189

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: agm005961444).

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 agm005961444
data_agm005961444
_cell_length_a     4.55922
_cell_length_b     5.73386
_cell_length_c     9.19849
_cell_angle_alpha  102.29457
_cell_angle_beta   75.65118
_cell_angle_gamma  66.57366
_cell_volume       200.21173
_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 0.03505 0.31960 0.61030 1.00000
  Pu2 Pu 0.69885 0.77231 0.82999 1.00000
  Pu3 Pu 0.96495 0.68040 0.38970 1.00000
  Pu4 Pu 0.30115 0.22769 0.17001 1.00000
  U1 U 0.46385 0.30127 0.77102 1.00000
  U2 U 0.53615 0.69873 0.22898 1.00000
  Pt1 Pt 0.68970 0.22651 0.39409 1.00000
  Pt2 Pt 0.93369 0.20105 0.93156 1.00000
  Pt3 Pt 0.31030 0.77349 0.60591 1.00000
  Pt4 Pt 0.06631 0.79895 0.06844 1.00000
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