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PuThIn

Alexandria ALEX

Alex-ID: agm005648378 · Space group: Immm (#71)

Basic Information

Formula
PuThIn
Alex-ID
agm005648378
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
161.43
ų
Cell a
5.3691
Å
Cell b
6.2711
Å
Cell c
6.2709
Å
α angle
95.94
°
β angle
64.64
°
γ angle
64.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuThIn
Pu
2.00 · 33.3%
Th
2.00 · 33.3%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1993
eV/atom
Formation energy
0.0176
eV/atom
Corrected total energy
-48.9424
eV
Raw total energy
-48.9424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
15.0018
Total magnetisation
12.2588
μB

Additional Information

Prototype ID

ABC_9566_spg12

Decomposition

ThIn Pu

Computed at

2023-06-17 17:10:40.866333

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: agm005648378).

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 agm005648378
data_agm005648378
_cell_length_a     5.36915
_cell_length_b     6.27107
_cell_length_c     6.27093
_cell_angle_alpha  95.93772
_cell_angle_beta   64.64243
_cell_angle_gamma  64.64361
_cell_volume       161.43147
_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 0.63736 0.84635 0.67631 1.00000
  Pu2 Pu 0.63706 0.15606 0.36725 1.00000
  Th1 Th 0.13733 0.32001 0.20277 1.00000
  Th2 Th 0.13709 0.68239 0.84079 1.00000
  In1 In 0.39509 0.74331 0.26389 1.00000
  In2 In 0.87933 0.25910 0.77967 1.00000
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