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RbCaLaF6

Alexandria ALEX

Alex-ID: agm005071817 · Space group: Imma (#74)

Basic Information

Formula
RbCaLaF6
Alex-ID
agm005071817
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
446.30
ų
Cell a
8.8020
Å
Cell b
8.3360
Å
Cell c
8.5871
Å
α angle
119.04
°
β angle
120.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCaLaF6
Rb
2.00 · 11.1%
Ca
2.00 · 11.1%
La
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0982
eV/atom
Formation energy
-4.0010
eV/atom
Corrected total energy
-104.8584
eV
Raw total energy
-104.8584
eV

Electronic Structure

Indirect band gap
5.7080
eV
Direct band gap
5.7541
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1438
μB

Additional Information

Prototype ID

ABCD6_210_spg74

Decomposition

RbLaF4 CaF2

Computed at

2022-12-15 02:31:54.208364

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: agm005071817).

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 agm005071817
data_agm005071817
_cell_length_a     8.80205
_cell_length_b     8.33603
_cell_length_c     8.58708
_cell_angle_alpha  119.03752
_cell_angle_beta   120.83165
_cell_angle_gamma  90.00000
_cell_volume       446.29639
_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 0.77458 0.52458 0.54916 1.00000
  Rb2 Rb 0.22542 0.47542 0.45084 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.50000 0.00000 0.00000 1.00000
  La1 La 0.50000 0.00000 0.50000 1.00000
  La2 La 0.00000 0.00000 0.50000 1.00000
  F1 F 0.44416 0.69416 0.88832 1.00000
  F2 F 0.82259 0.07259 0.64518 1.00000
  F3 F 0.81225 0.09847 0.27513 1.00000
  F4 F 0.46289 0.67666 0.27513 1.00000
  F5 F 0.46289 0.09847 0.27513 1.00000
  F6 F 0.81225 0.67666 0.27513 1.00000
  F7 F 0.55584 0.30584 0.11168 1.00000
  F8 F 0.17741 0.92741 0.35482 1.00000
  F9 F 0.18775 0.90153 0.72487 1.00000
  F10 F 0.53711 0.32334 0.72487 1.00000
  F11 F 0.53711 0.90153 0.72487 1.00000
  F12 F 0.18775 0.32334 0.72487 1.00000
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