RbNa2Ni3P4ClO14
Alexandria ALEXAlex-ID: agm010318346 · Space group: C2/c (#15)
Basic Information
Formula
RbNa2Ni3P4ClO14
Alex-ID
agm010318346
Elements
6
Sites
50
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
644.07
ų
Cell a
10.6699
Å
Cell b
10.6699
Å
Cell c
13.6924
Å
α angle
61.84
°
β angle
61.84
°
γ angle
28.23
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
RbNa2Ni3P4ClO14
Rb
2.00 · 4.0%
Na
4.00 · 8.0%
Ni
6.00 · 12.0%
P
8.00 · 16.0%
Cl
2.00 · 4.0%
O
28.00 · 56.0%
Energy & Stability
Energy above hull
0.0156
eV/atom
Formation energy
-2.2588
eV/atom
Corrected total energy
-339.4719
eV
Raw total energy
-306.8238
eV
Electronic Structure
Indirect band gap
3.0503
eV
Direct band gap
3.1257
eV
DOS at Fermi level
0.0000
Total magnetisation
11.7851
μB
Additional Information
Prototype ID
ABC2D3E4F14_1_spg15
Decomposition
RbNiCl3 Na4Ni5(P3O11)2 RbNi(PO3)3 RbCl
Computed at
2024-07-24 15:02:35.488781
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: agm010318346).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm010318346
data_agm010318346
_cell_length_a 10.66985
_cell_length_b 10.66985
_cell_length_c 13.69241
_cell_angle_alpha 61.84328
_cell_angle_beta 61.84328
_cell_angle_gamma 28.22504
_cell_volume 644.06855
_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 0.50000 0.50000 1.00000
Rb2 Rb 0.50000 0.50000 0.00000 1.00000
Na1 Na 0.68523 0.75374 0.35102 1.00000
Na2 Na 0.24626 0.31477 0.14898 1.00000
Na3 Na 0.31477 0.24626 0.64898 1.00000
Na4 Na 0.75374 0.68523 0.85102 1.00000
Ni1 Ni 0.35806 0.33414 0.34284 1.00000
Ni2 Ni 0.66586 0.64194 0.15716 1.00000
Ni3 Ni 0.64194 0.66586 0.65716 1.00000
Ni4 Ni 0.33414 0.35806 0.84284 1.00000
Ni5 Ni 0.92097 0.07903 0.25000 1.00000
Ni6 Ni 0.07903 0.92097 0.75000 1.00000
P1 P 0.86078 0.82278 0.49187 1.00000
P2 P 0.17722 0.13922 0.00813 1.00000
P3 P 0.13922 0.17722 0.50813 1.00000
P4 P 0.82278 0.86078 0.99187 1.00000
P5 P 0.10638 0.12960 0.32358 1.00000
P6 P 0.87040 0.89362 0.17642 1.00000
P7 P 0.89362 0.87040 0.67642 1.00000
P8 P 0.12960 0.10638 0.82358 1.00000
Cl1 Cl 0.46086 0.53914 0.25000 1.00000
Cl2 Cl 0.53914 0.46086 0.75000 1.00000
O1 O 0.02627 0.04701 0.35391 1.00000
O2 O 0.95299 0.97373 0.14609 1.00000
O3 O 0.97373 0.95299 0.64609 1.00000
O4 O 0.04701 0.02627 0.85391 1.00000
O5 O 0.84078 0.93897 0.55435 1.00000
O6 O 0.06103 0.15922 0.94565 1.00000
O7 O 0.15922 0.06103 0.44565 1.00000
O8 O 0.93897 0.84078 0.05435 1.00000
O9 O 0.56891 0.12155 0.21291 1.00000
O10 O 0.87845 0.43109 0.28709 1.00000
O11 O 0.43109 0.87845 0.78709 1.00000
O12 O 0.12155 0.56891 0.71291 1.00000
O13 O 0.74299 0.02280 0.38319 1.00000
O14 O 0.97720 0.25701 0.11681 1.00000
O15 O 0.25701 0.97720 0.61681 1.00000
O16 O 0.02280 0.74299 0.88319 1.00000
O17 O 0.15598 0.53737 0.47184 1.00000
O18 O 0.46263 0.84402 0.02816 1.00000
O19 O 0.84402 0.46263 0.52816 1.00000
O20 O 0.53737 0.15598 0.97184 1.00000
O21 O 0.37081 0.96164 0.24598 1.00000
O22 O 0.03836 0.62919 0.25402 1.00000
O23 O 0.62919 0.03836 0.75402 1.00000
O24 O 0.96164 0.37081 0.74598 1.00000
O25 O 0.31714 0.15341 0.42885 1.00000
O26 O 0.84659 0.68286 0.07115 1.00000
O27 O 0.68286 0.84659 0.57115 1.00000
O28 O 0.15341 0.31714 0.92885 1.00000
