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Rb3Pm3ScTe8

Alexandria ALEX

Alex-ID: agm004697665 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb3Pm3ScTe8
Alex-ID
agm004697665
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
610.79
ų
Cell a
8.9054
Å
Cell b
8.9051
Å
Cell c
10.2731
Å
α angle
115.69
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Pm3ScTe8
Rb
3.00 · 20.0%
Pm
3.00 · 20.0%
Sc
1.00 · 6.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0518
eV/atom
Formation energy
-1.2863
eV/atom
Corrected total energy
-67.9139
eV
Raw total energy
-67.9139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7179
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

RbPmTe4 Rb3Sc11Te18 PmTe3 RbPmTe2

Computed at

2023-02-12 21:01:00.021128

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: agm004697665).

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 agm004697665
data_agm004697665
_cell_length_a     8.90541
_cell_length_b     8.90514
_cell_length_c     10.27313
_cell_angle_alpha  115.68948
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00100
_cell_volume       610.78928
_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 0.00000 1.00000
  Rb2 Rb 0.00000 0.50000 0.00000 1.00000
  Rb3 Rb 0.50000 0.50000 0.00000 1.00000
  Pm1 Pm 0.50000 0.00000 0.50000 1.00000
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
  Pm3 Pm 0.00000 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.26440 0.52880 0.29388 1.00000
  Te2 Te 0.73560 0.47120 0.70612 1.00000
  Te3 Te 0.77657 0.55315 0.30476 1.00000
  Te4 Te 0.22343 0.44685 0.69524 1.00000
  Te5 Te 0.77675 0.02766 0.30445 1.00000
  Te6 Te 0.22325 0.97234 0.69555 1.00000
  Te7 Te 0.25091 0.02766 0.30445 1.00000
  Te8 Te 0.74909 0.97234 0.69555 1.00000
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