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Rb2NaCaF6

Alexandria ALEX

Alex-ID: agm004937795 · Space group: P2_1/c (#14)

Basic Information

Formula
Rb2NaCaF6
Alex-ID
agm004937795
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
367.40
ų
Cell a
6.4186
Å
Cell b
6.3436
Å
Cell c
9.0232
Å
α angle
90.00
°
β angle
90.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2NaCaF6
Rb
4.00 · 20.0%
Na
2.00 · 10.0%
Ca
2.00 · 10.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0518
eV/atom
Formation energy
-3.0680
eV/atom
Corrected total energy
-88.9181
eV
Raw total energy
-88.9181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
32.7363
Total magnetisation
2.2279
μB

Additional Information

Prototype ID

ABC2D6_3_spg59

Decomposition

RbF RbF3 RbCaF3 NaF

Computed at

2022-07-23 04:44:21.708315

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: agm004937795).

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 agm004937795
data_agm004937795
_cell_length_a     6.41864
_cell_length_b     6.34363
_cell_length_c     9.02325
_cell_angle_alpha  90.00000
_cell_angle_beta   90.14459
_cell_angle_gamma  90.00000
_cell_volume       367.40311
_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 0.00125 0.98523 0.24903 1.00000
  Rb2 Rb 0.50125 0.51477 0.74903 1.00000
  Rb3 Rb 0.99875 0.01477 0.75097 1.00000
  Rb4 Rb 0.49875 0.48523 0.25097 1.00000
  Na1 Na 0.50000 0.00000 0.50000 1.00000
  Na2 Na 0.00000 0.50000 0.00000 1.00000
  Ca1 Ca 0.50000 0.00000 0.00000 1.00000
  Ca2 Ca 0.00000 0.50000 0.50000 1.00000
  F1 F 0.27811 0.72781 0.02309 1.00000
  F2 F 0.77811 0.77219 0.52309 1.00000
  F3 F 0.72189 0.27219 0.97691 1.00000
  F4 F 0.22189 0.22781 0.47691 1.00000
  F5 F 0.27119 0.72205 0.47643 1.00000
  F6 F 0.77119 0.77795 0.97643 1.00000
  F7 F 0.72881 0.27795 0.52357 1.00000
  F8 F 0.22881 0.22205 0.02357 1.00000
  F9 F 0.95415 0.50615 0.25291 1.00000
  F10 F 0.45415 0.99385 0.75291 1.00000
  F11 F 0.04585 0.49385 0.74709 1.00000
  F12 F 0.54585 0.00615 0.24709 1.00000
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