Navigation

HEAS Data Platform · Materials Science Database

PuTh2(UP2)3

Alexandria ALEX

Alex-ID: agm004621295 · Space group: C2/m (#12)

Basic Information

Formula
PuTh2(UP2)3
Alex-ID
agm004621295
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
275.32
ų
Cell a
3.9956
Å
Cell b
8.0919
Å
Cell c
8.9983
Å
α angle
103.58
°
β angle
102.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuTh2(UP2)3
Pu
1.00 · 8.3%
Th
2.00 · 16.7%
U
3.00 · 25.0%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
-1.1761
eV/atom
Corrected total energy
-109.6140
eV
Raw total energy
-109.6140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
27.4196
Total magnetisation
7.3471
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

PuThP2 PuTh4P5 UP

Computed at

2022-06-28 20:52:37.865571

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: agm004621295).

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 agm004621295
data_agm004621295
_cell_length_a     3.99562
_cell_length_b     8.09188
_cell_length_c     8.99830
_cell_angle_alpha  103.58026
_cell_angle_beta   102.82775
_cell_angle_gamma  90.00000
_cell_volume       275.32375
_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 0.50000 0.00000 0.00000 1.00000
  Th1 Th 0.83551 0.66787 0.67102 1.00000
  Th2 Th 0.16449 0.33213 0.32898 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  U2 U 0.83154 0.16399 0.66309 1.00000
  U3 U 0.16846 0.83601 0.33691 1.00000
  P1 P 0.33336 0.92719 0.66673 1.00000
  P2 P 0.66373 0.59357 0.32746 1.00000
  P3 P 0.66664 0.07281 0.33327 1.00000
  P4 P 0.99458 0.25115 0.98915 1.00000
  P5 P 0.00542 0.74885 0.01085 1.00000
  P6 P 0.33627 0.40643 0.67254 1.00000
Get direct link