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Rb3Pa3VN8

Alexandria ALEX

Alex-ID: agm004701552 · Space group: R-3m (#166)

Basic Information

Formula
Rb3Pa3VN8
Alex-ID
agm004701552
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
278.17
ų
Cell a
6.8816
Å
Cell b
6.8856
Å
Cell c
7.8582
Å
α angle
116.00
°
β angle
90.02
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Pa3VN8
Rb
3.00 · 20.0%
Pa
3.00 · 20.0%
V
1.00 · 6.7%
N
8.00 · 53.3%

Energy & Stability

Energy above hull
0.2490
eV/atom
Formation energy
-1.0751
eV/atom
Corrected total energy
-120.2641
eV
Raw total energy
-120.2641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1368
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

RbVN2 RbN3 Pa7N12 Rb

Computed at

2023-02-12 10:31:36.790785

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: agm004701552).

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 agm004701552
data_agm004701552
_cell_length_a     6.88159
_cell_length_b     6.88561
_cell_length_c     7.85821
_cell_angle_alpha  116.00453
_cell_angle_beta   90.02077
_cell_angle_gamma  119.96865
_cell_volume       278.16645
_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
  V1 V 0.00000 0.00000 0.50000 1.00000
  N1 N 0.28023 0.56046 0.34127 1.00000
  N2 N 0.71977 0.43954 0.65873 1.00000
  N3 N 0.79683 0.59348 0.35287 1.00000
  N4 N 0.20317 0.40652 0.64713 1.00000
  N5 N 0.79632 0.05530 0.35260 1.00000
  N6 N 0.20368 0.94470 0.64740 1.00000
  N7 N 0.25910 0.05538 0.35265 1.00000
  N8 N 0.74090 0.94462 0.64735 1.00000
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