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Pu4ThP5

Alexandria ALEX

Alex-ID: agm006106916 · Space group: Immm (#71)

Basic Information

Formula
Pu4ThP5
Alex-ID
agm006106916
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
233.18
ų
Cell a
4.0482
Å
Cell b
5.7185
Å
Cell c
10.6644
Å
α angle
105.55
°
β angle
100.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4ThP5
Pu
4.00 · 40.0%
Th
1.00 · 10.0%
P
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-1.2354
eV/atom
Corrected total energy
-104.1534
eV
Raw total energy
-104.1534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
35.8072
Total magnetisation
20.4166
μB

Additional Information

Prototype ID

AB4C5_34_spg71

Decomposition

Pu2ThP3 PuP

Computed at

2023-10-17 21:39:29

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: agm006106916).

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 agm006106916
data_agm006106916
_cell_length_a     4.04818
_cell_length_b     5.71852
_cell_length_c     10.66435
_cell_angle_alpha  105.55206
_cell_angle_beta   100.94108
_cell_angle_gamma  90.00000
_cell_volume       233.17515
_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 0.39900 0.39900 0.79800 1.00000
  Pu2 Pu 0.79760 0.79760 0.59521 1.00000
  Pu3 Pu 0.20240 0.20240 0.40479 1.00000
  Pu4 Pu 0.60100 0.60100 0.20200 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  P1 P 0.60398 0.10398 0.20796 1.00000
  P2 P 0.80090 0.30090 0.60180 1.00000
  P3 P 0.19910 0.69910 0.39820 1.00000
  P4 P 0.00000 0.50000 0.00000 1.00000
  P5 P 0.39602 0.89602 0.79204 1.00000
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