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Rb2Pu(CuTe2)2

Alexandria ALEX

Alex-ID: agm011527770 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Pu(CuTe2)2
Alex-ID
agm011527770
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
316.33
ų
Cell a
9.8082
Å
Cell b
9.8082
Å
Cell c
8.0579
Å
α angle
65.47
°
β angle
65.47
°
γ angle
26.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Pu(CuTe2)2
Rb
2.00 · 22.2%
Pu
1.00 · 11.1%
Cu
2.00 · 22.2%
Te
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0160
eV/atom
Formation energy
-0.7001
eV/atom
Corrected total energy
-43.4544
eV
Raw total energy
-43.4544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0200
eV
DOS at Fermi level
12.6757
Total magnetisation
3.9893
μB

Additional Information

Prototype ID

AB2C2D4_490_spg2

Decomposition

Rb2Pu(CuTe2)2

Computed at

2024-08-24 23:43:57.587523

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: agm011527770).

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 agm011527770
data_agm011527770
_cell_length_a     9.80820
_cell_length_b     9.80820
_cell_length_c     8.05788
_cell_angle_alpha  65.46814
_cell_angle_beta   65.46814
_cell_angle_gamma  26.82369
_cell_volume       316.32902
_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 0.85341 0.85341 0.64354 1.00000
  Rb2 Rb 0.14659 0.14659 0.35646 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.37655 0.37655 0.18869 1.00000
  Cu2 Cu 0.62345 0.62345 0.81131 1.00000
  Te1 Te 0.81864 0.81864 0.16429 1.00000
  Te2 Te 0.18136 0.18136 0.83571 1.00000
  Te3 Te 0.49807 0.49807 0.25692 1.00000
  Te4 Te 0.50193 0.50193 0.74308 1.00000
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