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Rb2Pu(UTe3)2

Alexandria ALEX

Alex-ID: agm004587474 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Pu(UTe3)2
Alex-ID
agm004587474
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
456.68
ų
Cell a
7.7598
Å
Cell b
7.7598
Å
Cell c
9.1344
Å
α angle
98.02
°
β angle
98.02
°
γ angle
120.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Pu(UTe3)2
Rb
2.00 · 18.2%
Pu
1.00 · 9.1%
U
2.00 · 18.2%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9032
eV/atom
Corrected total energy
-67.6289
eV
Raw total energy
-67.6289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
28.4541
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Rb2Pu(UTe3)2

Computed at

2022-06-24 22:25:41.291485

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: agm004587474).

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 agm004587474
data_agm004587474
_cell_length_a     7.75978
_cell_length_b     7.75978
_cell_length_c     9.13440
_cell_angle_alpha  98.02104
_cell_angle_beta   98.02104
_cell_angle_gamma  120.13949
_cell_volume       456.68114
_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
  Rb1 Rb 0.83522 0.16478 0.00000 1.00000
  Rb2 Rb 0.16478 0.83522 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  U1 U 0.33314 0.66686 0.50000 1.00000
  U2 U 0.66686 0.33314 0.50000 1.00000
  Te1 Te 0.72385 0.72385 0.69795 1.00000
  Te2 Te 0.06628 0.40447 0.69798 1.00000
  Te3 Te 0.27615 0.27615 0.30205 1.00000
  Te4 Te 0.40447 0.06628 0.69798 1.00000
  Te5 Te 0.93372 0.59553 0.30202 1.00000
  Te6 Te 0.59553 0.93372 0.30202 1.00000
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