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RbPu(TePd)2

Alexandria ALEX

Alex-ID: agm096809743 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
RbPu(TePd)2
Alex-ID
agm096809743
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
170.62
ų
Cell a
4.6093
Å
Cell b
4.6093
Å
Cell c
9.2734
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPu(TePd)2
Rb
1.00 · 16.7%
Pu
1.00 · 16.7%
Te
2.00 · 33.3%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-0.7919
eV/atom
Corrected total energy
-36.7201
eV
Raw total energy
-36.7201
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
15.9233
Total magnetisation
5.1291
μB

Additional Information

Prototype ID

ABC2D2_243_spg164

Decomposition

Rb2Te2Pd RbPuTe2 Te2Pd3 PuPd3

Computed at

2025-04-14 12:45:26

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: agm096809743).

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 agm096809743
data_agm096809743
_cell_length_a     4.60931
_cell_length_b     4.60931
_cell_length_c     9.27338
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       170.62407
_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 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.33333 0.66667 0.78117 1.00000
  Te2 Te 0.66667 0.33333 0.21883 1.00000
  Pd1 Pd 0.33333 0.66667 0.17938 1.00000
  Pd2 Pd 0.66667 0.33333 0.82062 1.00000
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