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RbLa2(PN3)2

Alexandria ALEX

Alex-ID: agm004576216 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
RbLa2(PN3)2
Alex-ID
agm004576216
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
225.26
ų
Cell a
6.7143
Å
Cell b
6.5941
Å
Cell c
6.7416
Å
α angle
114.48
°
β angle
89.94
°
γ angle
59.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbLa2(PN3)2
Rb
1.00 · 9.1%
La
2.00 · 18.2%
P
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1952
eV/atom
Formation energy
-0.9080
eV/atom
Corrected total energy
-79.3454
eV
Raw total energy
-79.3454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0604
eV
DOS at Fermi level
5.1002
Total magnetisation
1.0168
μB

Additional Information

Prototype ID

AB2C2D6_23_spg12

Decomposition

RbPN2 La3PN5 RbN3 Rb3P6N11

Computed at

2022-06-25 19:30:03.047454

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: agm004576216).

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 agm004576216
data_agm004576216
_cell_length_a     6.71435
_cell_length_b     6.59414
_cell_length_c     6.74157
_cell_angle_alpha  114.48094
_cell_angle_beta   89.94032
_cell_angle_gamma  59.45322
_cell_volume       225.25880
_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 0.50000 1.00000
  La1 La 0.82123 0.35762 0.80178 1.00000
  La2 La 0.17877 0.64238 0.19822 1.00000
  P1 P 0.15625 0.68831 0.75501 1.00000
  P2 P 0.84375 0.31169 0.24499 1.00000
  N1 N 0.39783 0.59648 0.82997 1.00000
  N2 N 0.99328 0.40434 0.17055 1.00000
  N3 N 0.07063 0.85979 0.62854 1.00000
  N4 N 0.00672 0.59566 0.82945 1.00000
  N5 N 0.92937 0.14021 0.37146 1.00000
  N6 N 0.60217 0.40352 0.17003 1.00000
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