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RbAlFe2Si3NiO12

Alexandria ALEX

Alex-ID: agm010348631 · Space group: P1 (#1)

Basic Information

Formula
RbAlFe2Si3NiO12
Alex-ID
agm010348631
Elements
6
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
261.35
ų
Cell a
5.3308
Å
Cell b
5.3216
Å
Cell c
10.6910
Å
α angle
94.55
°
β angle
94.48
°
γ angle
119.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAlFe2Si3NiO12
Rb
1.00 · 5.0%
Al
1.00 · 5.0%
Fe
2.00 · 10.0%
Si
3.00 · 15.0%
Ni
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0484
eV/atom
Formation energy
-2.6115
eV/atom
Corrected total energy
-155.4195
eV
Raw total energy
-139.3621
eV

Electronic Structure

Indirect band gap
1.2236
eV
Direct band gap
1.2850
eV
DOS at Fermi level
-0.0042
Total magnetisation
9.9651
μB

Additional Information

Prototype ID

ABCD2E3F12_1_spg1

Decomposition

Si(NiO2)2 RbAlSi3O8 RbAlSiO4 Fe2O3

Computed at

2025-02-05 19:52:35

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: agm010348631).

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 agm010348631
data_agm010348631
_cell_length_a     5.33076
_cell_length_b     5.32160
_cell_length_c     10.69105
_cell_angle_alpha  94.54864
_cell_angle_beta   94.48143
_cell_angle_gamma  119.26602
_cell_volume       261.34638
_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 0.49046 0.49292 0.97749 1.00000
  Al1 Al 0.76174 0.10599 0.76518 1.00000
  Fe1 Fe 0.65853 0.34309 0.50055 1.00000
  Fe2 Fe 0.35015 0.66129 0.50603 1.00000
  Si1 Si 0.10494 0.76960 0.77047 1.00000
  Si2 Si 0.23332 0.89758 0.23709 1.00000
  Si3 Si 0.89987 0.24027 0.23793 1.00000
  Ni1 Ni 0.99902 0.99324 0.50265 1.00000
  O1 O 0.00975 0.00318 0.81767 1.00000
  O2 O 0.05055 0.05305 0.18453 1.00000
  O3 O 0.44232 0.89735 0.82793 1.00000
  O4 O 0.90622 0.46883 0.82633 1.00000
  O5 O 0.55034 0.05178 0.18218 1.00000
  O6 O 0.04825 0.54945 0.17645 1.00000
  O7 O 0.69330 0.04868 0.59496 1.00000
  O8 O 0.06375 0.70848 0.61150 1.00000
  O9 O 0.28115 0.93214 0.39040 1.00000
  O10 O 0.95433 0.30298 0.39278 1.00000
  O11 O 0.36674 0.35750 0.58867 1.00000
  O12 O 0.63527 0.62259 0.40921 1.00000
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