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Rb4Na2ZrSnF12

Alexandria ALEX

Alex-ID: agm011366486 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb4Na2ZrSnF12
Alex-ID
agm011366486
Elements
5
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
388.77
ų
Cell a
11.5497
Å
Cell b
11.5497
Å
Cell c
11.5497
Å
α angle
32.20
°
β angle
32.20
°
γ angle
32.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Na2ZrSnF12
Rb
4.00 · 20.0%
Na
2.00 · 10.0%
Zr
1.00 · 5.0%
Sn
1.00 · 5.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0581
eV/atom
Formation energy
-3.1922
eV/atom
Corrected total energy
-99.9492
eV
Raw total energy
-99.9492
eV

Electronic Structure

Indirect band gap
2.4029
eV
Direct band gap
2.4455
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4E12_18_spg166

Decomposition

Rb3ZrF7 RbSnF3 NaF

Computed at

2024-05-11 19:02:27.720255

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: agm011366486).

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 agm011366486
data_agm011366486
_cell_length_a     11.54966
_cell_length_b     11.54966
_cell_length_c     11.54966
_cell_angle_alpha  32.19782
_cell_angle_beta   32.19782
_cell_angle_gamma  32.19782
_cell_volume       388.77429
_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 0.27197 0.27197 0.27197 1.00000
  Rb2 Rb 0.72803 0.72803 0.72803 1.00000
  Rb3 Rb 0.13983 0.13983 0.13983 1.00000
  Rb4 Rb 0.86017 0.86017 0.86017 1.00000
  Na1 Na 0.40650 0.40650 0.40650 1.00000
  Na2 Na 0.59350 0.59350 0.59350 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  F1 F 0.61545 0.61545 0.12927 1.00000
  F2 F 0.61545 0.12927 0.61545 1.00000
  F3 F 0.12927 0.61545 0.61545 1.00000
  F4 F 0.38455 0.38455 0.87073 1.00000
  F5 F 0.38455 0.87073 0.38455 1.00000
  F6 F 0.87073 0.38455 0.38455 1.00000
  F7 F 0.81266 0.81266 0.26838 1.00000
  F8 F 0.81266 0.26838 0.81266 1.00000
  F9 F 0.26838 0.81266 0.81266 1.00000
  F10 F 0.18734 0.18734 0.73162 1.00000
  F11 F 0.18734 0.73162 0.18734 1.00000
  F12 F 0.73162 0.18734 0.18734 1.00000
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