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Pu(ThCd3)2

Alexandria ALEX

Alex-ID: agm005773140 · Space group: P6/mmm (#191)

Basic Information

Formula
Pu(ThCd3)2
Alex-ID
agm005773140
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
227.80
ų
Cell a
3.3070
Å
Cell b
8.9171
Å
Cell c
8.9171
Å
α angle
60.03
°
β angle
89.99
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(ThCd3)2
Pu
1.00 · 11.1%
Th
2.00 · 22.2%
Cd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-0.1511
eV/atom
Corrected total energy
-36.0782
eV
Raw total energy
-36.0782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
11.8800
Total magnetisation
5.8971
μB

Additional Information

Prototype ID

AB2C6_735_spg191

Decomposition

ThCd2 PuCd2

Computed at

2023-07-12 08:33:01.395202

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: agm005773140).

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 agm005773140
data_agm005773140
_cell_length_a     3.30705
_cell_length_b     8.91714
_cell_length_c     8.91714
_cell_angle_alpha  60.03195
_cell_angle_beta   89.99449
_cell_angle_gamma  89.99449
_cell_volume       227.80418
_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 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.00005 0.33327 0.33327 1.00000
  Th2 Th 0.99995 0.66673 0.66673 1.00000
  Cd1 Cd 0.49853 0.66829 0.99984 1.00000
  Cd2 Cd 0.50147 0.00015 0.33171 1.00000
  Cd3 Cd 0.50147 0.33171 0.00015 1.00000
  Cd4 Cd 0.50000 0.66796 0.33204 1.00000
  Cd5 Cd 0.49853 0.99984 0.66829 1.00000
  Cd6 Cd 0.50000 0.33204 0.66796 1.00000
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