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Rb3Ni4(AsO3)12

Alexandria ALEX

Alex-ID: agm008691027 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb3Ni4(AsO3)12
Alex-ID
agm008691027
Elements
4
Sites
55
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
880.80
ų
Cell a
10.0747
Å
Cell b
10.0747
Å
Cell c
12.8093
Å
α angle
56.56
°
β angle
56.56
°
γ angle
62.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Ni4(AsO3)12
Rb
3.00 · 5.5%
Ni
4.00 · 7.3%
As
12.00 · 21.8%
O
36.00 · 65.5%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
-1.5961
eV/atom
Corrected total energy
-348.1162
eV
Raw total energy
-314.1777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
19.9036
Total magnetisation
6.7886
μB

Additional Information

Prototype ID

A3B4C12D36_2_spg12

Decomposition

RbAs3O8 RbO12 Ni(AsO3)2 RbAsO3

Computed at

2024-10-25 15:26:06.162959

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: agm008691027).

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 agm008691027
data_agm008691027
_cell_length_a     10.07471
_cell_length_b     10.07471
_cell_length_c     12.80926
_cell_angle_alpha  56.56176
_cell_angle_beta   56.56176
_cell_angle_gamma  62.30573
_cell_volume       880.79586
_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 0.50000 1.00000
  Rb2 Rb 0.79221 0.20779 0.00000 1.00000
  Rb3 Rb 0.20779 0.79221 0.00000 1.00000
  Ni1 Ni 0.80552 0.80552 0.40464 1.00000
  Ni2 Ni 0.19448 0.19448 0.59536 1.00000
  Ni3 Ni 0.24221 0.24221 0.07299 1.00000
  Ni4 Ni 0.75779 0.75779 0.92701 1.00000
  As1 As 0.58529 0.15644 0.80190 1.00000
  As2 As 0.84356 0.41471 0.19810 1.00000
  As3 As 0.41471 0.84356 0.19810 1.00000
  As4 As 0.15644 0.58529 0.80190 1.00000
  As5 As 0.81730 0.40077 0.62474 1.00000
  As6 As 0.59923 0.18270 0.37526 1.00000
  As7 As 0.18270 0.59923 0.37526 1.00000
  As8 As 0.40077 0.81730 0.62474 1.00000
  As9 As 0.67887 0.67887 0.73495 1.00000
  As10 As 0.32113 0.32113 0.26505 1.00000
  As11 As 0.23073 0.23073 0.82684 1.00000
  As12 As 0.76927 0.76927 0.17316 1.00000
  O1 O 0.65139 0.34004 0.66028 1.00000
  O2 O 0.65996 0.34861 0.33972 1.00000
  O3 O 0.34861 0.65996 0.33972 1.00000
  O4 O 0.34004 0.65139 0.66028 1.00000
  O5 O 0.73334 0.99264 0.77771 1.00000
  O6 O 0.00736 0.26666 0.22229 1.00000
  O7 O 0.26666 0.00736 0.22229 1.00000
  O8 O 0.99264 0.73334 0.77771 1.00000
  O9 O 0.44653 0.17425 0.74617 1.00000
  O10 O 0.82575 0.55347 0.25383 1.00000
  O11 O 0.55347 0.82575 0.25383 1.00000
  O12 O 0.17425 0.44653 0.74617 1.00000
  O13 O 0.49324 0.18443 0.94671 1.00000
  O14 O 0.81557 0.50676 0.05329 1.00000
  O15 O 0.50676 0.81557 0.05329 1.00000
  O16 O 0.18443 0.49324 0.94671 1.00000
  O17 O 0.95000 0.22160 0.66966 1.00000
  O18 O 0.77840 0.05000 0.33034 1.00000
  O19 O 0.05000 0.77840 0.33034 1.00000
  O20 O 0.22160 0.95000 0.66966 1.00000
  O21 O 0.85206 0.55531 0.47017 1.00000
  O22 O 0.44469 0.14794 0.52983 1.00000
  O23 O 0.14794 0.44469 0.52983 1.00000
  O24 O 0.55531 0.85206 0.47017 1.00000
  O25 O 0.73627 0.46972 0.75694 1.00000
  O26 O 0.53028 0.26373 0.24306 1.00000
  O27 O 0.26373 0.53028 0.24306 1.00000
  O28 O 0.46972 0.73627 0.75694 1.00000
  O29 O 0.66386 0.66386 0.87697 1.00000
  O30 O 0.33614 0.33614 0.12303 1.00000
  O31 O 0.79235 0.79235 0.57769 1.00000
  O32 O 0.20765 0.20765 0.42231 1.00000
  O33 O 0.15318 0.15318 0.78987 1.00000
  O34 O 0.84682 0.84682 0.21013 1.00000
  O35 O 0.16643 0.16643 0.99628 1.00000
  O36 O 0.83357 0.83357 0.00372 1.00000
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