Navigation

HEAS Data Platform · Materials Science Database

Rb4Np3PaTe8

Alexandria ALEX

Alex-ID: agm004731389 · Space group: R-3m (#166)

Basic Information

Formula
Rb4Np3PaTe8
Alex-ID
agm004731389
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
618.71
ų
Cell a
9.1139
Å
Cell b
10.0831
Å
Cell c
9.1139
Å
α angle
116.87
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Np3PaTe8
Rb
4.00 · 25.0%
Np
3.00 · 18.8%
Pa
1.00 · 6.3%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0128
eV/atom
Formation energy
-0.8973
eV/atom
Corrected total energy
-91.6819
eV
Raw total energy
-91.6819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.9799
Total magnetisation
14.0007
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

RbPa2Te5 RbNpTe2 Np2Te Rb3PaTe4

Computed at

2023-02-05 07:35:03.554388

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: agm004731389).

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 agm004731389
data_agm004731389
_cell_length_a     9.11385
_cell_length_b     10.08312
_cell_length_c     9.11394
_cell_angle_alpha  116.86942
_cell_angle_beta   120.00054
_cell_angle_gamma  90.00061
_cell_volume       618.71114
_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
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Np2 Np 0.50000 0.50000 0.50000 1.00000
  Np3 Np 0.00000 0.50000 0.50000 1.00000
  Pa1 Pa 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.23162 0.70211 0.97049 1.00000
  Te2 Te 0.23164 0.70210 0.46326 1.00000
  Te3 Te 0.26612 0.29840 0.53223 1.00000
  Te4 Te 0.73887 0.70211 0.97048 1.00000
  Te5 Te 0.26113 0.29789 0.02952 1.00000
  Te6 Te 0.73388 0.70160 0.46777 1.00000
  Te7 Te 0.76836 0.29790 0.53674 1.00000
  Te8 Te 0.76838 0.29789 0.02951 1.00000
Get direct link