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Rb2PNCl6

Alexandria ALEX

Alex-ID: agm004482749 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Rb2PNCl6
Alex-ID
agm004482749
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
263.15
ų
Cell a
7.6075
Å
Cell b
7.6075
Å
Cell c
7.0436
Å
α angle
57.31
°
β angle
57.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2PNCl6
P
1.00 · 10.0%
N
1.00 · 10.0%
Rb
2.00 · 20.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.5222
eV/atom
Formation energy
-0.9582
eV/atom
Corrected total energy
-32.4029
eV
Raw total energy
-32.4029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0284
eV
DOS at Fermi level
0.0088
Total magnetisation
2.0002
μB

Additional Information

Prototype ID

ABC2D6_376_spg139

Decomposition

P3NCl12 RbN4Cl RbCl

Computed at

2017-08-31 18:01:41

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: agm004482749).

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 agm004482749
data_agm004482749
_cell_length_a     7.60751
_cell_length_b     7.60751
_cell_length_c     7.04356
_cell_angle_alpha  57.31408
_cell_angle_beta   57.31408
_cell_angle_gamma  90.00000
_cell_volume       263.15007
_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
  P1 P 0.00000 0.00000 0.00000 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  Rb1 Rb 0.75000 0.25000 0.50000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
  Cl1 Cl 0.25482 0.25482 0.49037 1.00000
  Cl2 Cl 0.74518 0.74518 0.50963 1.00000
  Cl3 Cl 0.21772 0.21772 0.00000 1.00000
  Cl4 Cl 0.78228 0.78228 0.00000 1.00000
  Cl5 Cl 0.78228 0.21772 0.00000 1.00000
  Cl6 Cl 0.21772 0.78228 0.00000 1.00000
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