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Rb4Ho3PuTe8

Alexandria ALEX

Alex-ID: agm004731372 · Space group: R-3m (#166)

Basic Information

Formula
Rb4Ho3PuTe8
Alex-ID
agm004731372
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
610.09
ų
Cell a
9.0831
Å
Cell b
10.0205
Å
Cell c
9.0842
Å
α angle
116.96
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Ho3PuTe8
Rb
4.00 · 25.0%
Ho
3.00 · 18.8%
Pu
1.00 · 6.3%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-1.2996
eV/atom
Corrected total energy
-77.8656
eV
Raw total energy
-77.8656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0400
eV
DOS at Fermi level
13.5760
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

RbPuTe2 RbHoTe2

Computed at

2023-02-05 05:15:55.231636

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: agm004731372).

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 agm004731372
data_agm004731372
_cell_length_a     9.08313
_cell_length_b     10.02048
_cell_length_c     9.08416
_cell_angle_alpha  116.96336
_cell_angle_beta   119.99626
_cell_angle_gamma  90.00000
_cell_volume       610.09054
_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 0.50000 0.00000 0.00000 1.00000
  Rb2 Rb 0.50000 0.00000 0.50000 1.00000
  Rb3 Rb 0.00000 0.00000 0.00000 1.00000
  Rb4 Rb 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.50000 0.50000 0.50000 1.00000
  Ho3 Ho 0.00000 0.50000 0.50000 1.00000
  Pu1 Pu 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.23556 0.69879 0.96336 1.00000
  Te2 Te 0.23556 0.69878 0.47111 1.00000
  Te3 Te 0.26725 0.30187 0.53451 1.00000
  Te4 Te 0.72779 0.69879 0.96336 1.00000
  Te5 Te 0.27221 0.30121 0.03664 1.00000
  Te6 Te 0.73275 0.69813 0.46549 1.00000
  Te7 Te 0.76444 0.30122 0.52889 1.00000
  Te8 Te 0.76444 0.30121 0.03664 1.00000
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