Navigation

HEAS Data Platform · Materials Science Database

Rb3Pa3TaN8

Alexandria ALEX

Alex-ID: agm004701465 · Space group: R-3m (#166)

Basic Information

Formula
Rb3Pa3TaN8
Alex-ID
agm004701465
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
287.09
ų
Cell a
6.9805
Å
Cell b
6.9831
Å
Cell c
7.9046
Å
α angle
116.21
°
β angle
90.00
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Pa3TaN8
Rb
3.00 · 20.0%
Pa
3.00 · 20.0%
Ta
1.00 · 6.7%
N
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1477
eV/atom
Formation energy
-1.2220
eV/atom
Corrected total energy
-125.2013
eV
Raw total energy
-125.2013
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.8253
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

RbTaN2 RbN3 Pa7N12 Rb

Computed at

2023-02-12 09:13:24.110912

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: agm004701465).

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 agm004701465
data_agm004701465
_cell_length_a     6.98047
_cell_length_b     6.98315
_cell_length_c     7.90458
_cell_angle_alpha  116.21054
_cell_angle_beta   90.00337
_cell_angle_gamma  119.98444
_cell_volume       287.08773
_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
  Pa1 Pa 0.50000 0.00000 0.50000 1.00000
  Pa2 Pa 0.50000 0.50000 0.50000 1.00000
  Pa3 Pa 0.00000 0.50000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.50000 1.00000
  N1 N 0.28209 0.56419 0.34659 1.00000
  N2 N 0.71791 0.43581 0.65341 1.00000
  N3 N 0.79303 0.58600 0.35109 1.00000
  N4 N 0.20697 0.41400 0.64891 1.00000
  N5 N 0.79262 0.05758 0.35085 1.00000
  N6 N 0.20738 0.94242 0.64915 1.00000
  N7 N 0.26499 0.05763 0.35086 1.00000
  N8 N 0.73501 0.94237 0.64914 1.00000
Get direct link