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Pu5(TlCr)2

Alexandria ALEX

Alex-ID: agm009744281 · Space group: C2/m (#12)

Basic Information

Formula
Pu5(TlCr)2
Alex-ID
agm009744281
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
204.74
ų
Cell a
8.4295
Å
Cell b
8.4295
Å
Cell c
7.3760
Å
α angle
52.95
°
β angle
52.95
°
γ angle
29.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5(TlCr)2
Pu
5.00 · 55.6%
Tl
2.00 · 22.2%
Cr
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3270
eV/atom
Formation energy
0.3146
eV/atom
Corrected total energy
-92.8073
eV
Raw total energy
-92.8073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
29.6493
Total magnetisation
10.9101
μB

Additional Information

Prototype ID

A2B2C5_220_spg12

Decomposition

PuTl Pu Cr

Computed at

2024-03-25 04:25:30.326485

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: agm009744281).

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 agm009744281
data_agm009744281
_cell_length_a     8.42952
_cell_length_b     8.42952
_cell_length_c     7.37597
_cell_angle_alpha  52.94812
_cell_angle_beta   52.94812
_cell_angle_gamma  29.98578
_cell_volume       204.73711
_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 0.34509 0.34509 0.29336 1.00000
  Pu2 Pu 0.65491 0.65491 0.70664 1.00000
  Pu3 Pu 0.21771 0.21771 0.91010 1.00000
  Pu4 Pu 0.78229 0.78229 0.08990 1.00000
  Pu5 Pu 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.10238 0.10238 0.45933 1.00000
  Tl2 Tl 0.89762 0.89762 0.54067 1.00000
  Cr1 Cr 0.44448 0.44448 0.77154 1.00000
  Cr2 Cr 0.55552 0.55552 0.22846 1.00000
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