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Pu3(ThSb2)2

Alexandria ALEX

Alex-ID: agm005691256 · Space group: P-1 (#2)

Basic Information

Formula
Pu3(ThSb2)2
Alex-ID
agm005691256
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
256.91
ų
Cell a
6.0351
Å
Cell b
5.7250
Å
Cell c
8.5505
Å
α angle
118.29
°
β angle
94.19
°
γ angle
95.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3(ThSb2)2
Pu
3.00 · 33.3%
Th
2.00 · 22.2%
Sb
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2132
eV/atom
Formation energy
-0.5271
eV/atom
Corrected total energy
-79.0737
eV
Raw total energy
-79.0737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
22.9513
Total magnetisation
18.1415
μB

Additional Information

Prototype ID

A2B3C4_1281_spg2

Decomposition

PuTh7Sb8 Pu4Sb3 Pu

Computed at

2023-06-28 04:21:30.674372

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: agm005691256).

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 agm005691256
data_agm005691256
_cell_length_a     6.03512
_cell_length_b     5.72496
_cell_length_c     8.55045
_cell_angle_alpha  118.28674
_cell_angle_beta   94.18650
_cell_angle_gamma  95.05904
_cell_volume       256.90524
_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 0.15225 0.58060 0.22554 1.00000
  Pu2 Pu 0.84775 0.41940 0.77446 1.00000
  Pu3 Pu 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.64461 0.02475 0.31357 1.00000
  Th2 Th 0.35539 0.97525 0.68643 1.00000
  Sb1 Sb 0.37327 0.62994 0.89899 1.00000
  Sb2 Sb 0.17545 0.23167 0.42736 1.00000
  Sb3 Sb 0.62673 0.37006 0.10101 1.00000
  Sb4 Sb 0.82455 0.76833 0.57264 1.00000
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