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Rb3LaN6

Alexandria ALEX

Alex-ID: agm005247066 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
Rb3LaN6
Alex-ID
agm005247066
Elements
3
Sites
20
Space group
R-3c (#167)
Crystal system
trigonal
Volume
580.85
ų
Cell a
8.3446
Å
Cell b
8.3446
Å
Cell c
8.3446
Å
α angle
90.88
°
β angle
90.88
°
γ angle
90.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3LaN6
Rb
6.00 · 30.0%
La
2.00 · 10.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
1.8417
eV/atom
Formation energy
1.2488
eV/atom
Corrected total energy
-86.1148
eV
Raw total energy
-86.1148
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4236
Total magnetisation
24.0000
μB

Additional Information

Prototype ID

AB3C6_65_spg9

Decomposition

LaN Rb RbN3

Computed at

2023-05-08 06:59:31.255389

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: agm005247066).

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 agm005247066
data_agm005247066
_cell_length_a     8.34462
_cell_length_b     8.34462
_cell_length_c     8.34462
_cell_angle_alpha  90.88038
_cell_angle_beta   90.88038
_cell_angle_gamma  90.88038
_cell_volume       580.85122
_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 0.58592 0.91408 0.25000 1.00000
  Rb2 Rb 0.91408 0.25000 0.58592 1.00000
  Rb3 Rb 0.25000 0.58592 0.91408 1.00000
  Rb4 Rb 0.08592 0.75000 0.41408 1.00000
  Rb5 Rb 0.75000 0.41408 0.08592 1.00000
  Rb6 Rb 0.41408 0.08592 0.75000 1.00000
  La1 La 0.50000 0.50000 0.50000 1.00000
  La2 La 0.00000 0.00000 0.00000 1.00000
  N1 N 0.06329 0.27246 0.93002 1.00000
  N2 N 0.27246 0.93002 0.06329 1.00000
  N3 N 0.93002 0.06329 0.27246 1.00000
  N4 N 0.56329 0.43002 0.77246 1.00000
  N5 N 0.43002 0.77246 0.56329 1.00000
  N6 N 0.77246 0.56329 0.43002 1.00000
  N7 N 0.93671 0.72754 0.06998 1.00000
  N8 N 0.72754 0.06998 0.93671 1.00000
  N9 N 0.06998 0.93671 0.72754 1.00000
  N10 N 0.43671 0.56998 0.22754 1.00000
  N11 N 0.56998 0.22754 0.43671 1.00000
  N12 N 0.22754 0.43671 0.56998 1.00000
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