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RbPuCuTe3

Alexandria ALEX

Alex-ID: agm022064565 · Space group: Cmcm (#63)

Basic Information

Formula
RbPuCuTe3
Alex-ID
agm022064565
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
413.25
ų
Cell a
8.5260
Å
Cell b
8.5260
Å
Cell c
11.4050
Å
α angle
90.00
°
β angle
90.00
°
γ angle
150.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPuCuTe3
Rb
2.00 · 16.7%
Pu
2.00 · 16.7%
Cu
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7940
eV/atom
Corrected total energy
-67.1699
eV
Raw total energy
-67.1699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
23.2903
Total magnetisation
8.0499
μB

Additional Information

Prototype ID

ABCD3_0_spg63

Decomposition

Rb2Pu(CuTe2)2 PuTe2

Computed at

2025-02-02 00:39:20

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: agm022064565).

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 agm022064565
data_agm022064565
_cell_length_a     8.52605
_cell_length_b     8.52605
_cell_length_c     11.40505
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  150.10247
_cell_volume       413.25172
_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 0.24648 0.75352 0.75000 1.00000
  Rb2 Rb 0.75352 0.24648 0.25000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.03003 0.96997 0.25000 1.00000
  Cu2 Cu 0.96997 0.03003 0.75000 1.00000
  Te1 Te 0.12204 0.87796 0.06284 1.00000
  Te2 Te 0.87796 0.12204 0.93716 1.00000
  Te3 Te 0.87796 0.12204 0.56284 1.00000
  Te4 Te 0.43651 0.56349 0.25000 1.00000
  Te5 Te 0.56349 0.43651 0.75000 1.00000
  Te6 Te 0.12204 0.87796 0.43716 1.00000
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