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RbNiF3

Alexandria ALEX

Alex-ID: agm003239306 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
RbNiF3
Alex-ID
agm003239306
Elements
3
Sites
30
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
440.68
ų
Cell a
5.9258
Å
Cell b
5.9258
Å
Cell c
14.4910
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNiF3
Rb
6.00 · 20.0%
Ni
6.00 · 20.0%
F
18.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.5106
eV/atom
Corrected total energy
-141.3977
eV
Raw total energy
-128.4137
eV

Electronic Structure

Indirect band gap
4.6933
eV
Direct band gap
4.6933
eV
DOS at Fermi level
0.0000
Total magnetisation
11.9991
μB

Additional Information

Prototype ID

ABC3_40_spg15

Decomposition

RbNiF3

Computed at

2021-12-15 01:45:45.076172

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: agm003239306).

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 agm003239306
data_agm003239306
_cell_length_a     5.92579
_cell_length_b     5.92579
_cell_length_c     14.49103
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       440.67885
_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 0.33333 0.66667 0.40581 1.00000
  Rb2 Rb 0.66667 0.33333 0.90581 1.00000
  Rb3 Rb 0.66667 0.33333 0.59419 1.00000
  Rb4 Rb 0.33333 0.66667 0.09419 1.00000
  Rb5 Rb 0.00000 0.00000 0.75000 1.00000
  Rb6 Rb 0.00000 0.00000 0.25000 1.00000
  Ni1 Ni 0.33333 0.66667 0.65513 1.00000
  Ni2 Ni 0.66667 0.33333 0.15513 1.00000
  Ni3 Ni 0.66667 0.33333 0.34487 1.00000
  Ni4 Ni 0.33333 0.66667 0.84487 1.00000
  Ni5 Ni 0.00000 0.00000 0.50000 1.00000
  Ni6 Ni 0.00000 0.00000 0.00000 1.00000
  F1 F 0.83422 0.16578 0.42020 1.00000
  F2 F 0.83422 0.66845 0.42020 1.00000
  F3 F 0.33155 0.16578 0.42020 1.00000
  F4 F 0.66845 0.83422 0.92020 1.00000
  F5 F 0.16578 0.33155 0.57980 1.00000
  F6 F 0.16578 0.83422 0.92020 1.00000
  F7 F 0.16578 0.33155 0.92020 1.00000
  F8 F 0.83422 0.16578 0.07980 1.00000
  F9 F 0.33155 0.16578 0.07980 1.00000
  F10 F 0.66845 0.83422 0.57980 1.00000
  F11 F 0.16578 0.83422 0.57980 1.00000
  F12 F 0.83422 0.66845 0.07980 1.00000
  F13 F 0.51815 0.03631 0.25000 1.00000
  F14 F 0.48185 0.51815 0.75000 1.00000
  F15 F 0.03631 0.51815 0.75000 1.00000
  F16 F 0.96369 0.48185 0.25000 1.00000
  F17 F 0.51815 0.48185 0.25000 1.00000
  F18 F 0.48185 0.96369 0.75000 1.00000
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