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Rb2Ca3ScF12

Alexandria ALEX

Alex-ID: agm004497397 · Space group: R-3m (#166)

Basic Information

Formula
Rb2Ca3ScF12
Alex-ID
agm004497397
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
369.85
ų
Cell a
8.0978
Å
Cell b
8.0978
Å
Cell c
8.0978
Å
α angle
59.34
°
β angle
59.34
°
γ angle
59.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Ca3ScF12
Rb
2.00 · 11.1%
Ca
3.00 · 16.7%
Sc
1.00 · 5.6%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0986
eV/atom
Formation energy
-3.7102
eV/atom
Corrected total energy
-98.1022
eV
Raw total energy
-98.1022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.3205
Total magnetisation
1.2631
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

Rb5Sc3F14 RbScF4 RbF3 CaF2

Computed at

2022-06-19 08:57:29.546728

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: agm004497397).

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 agm004497397
data_agm004497397
_cell_length_a     8.09775
_cell_length_b     8.09775
_cell_length_c     8.09775
_cell_angle_alpha  59.34272
_cell_angle_beta   59.34272
_cell_angle_gamma  59.34272
_cell_volume       369.85496
_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 0.60683 0.60683 0.60683 1.00000
  Rb2 Rb 0.39317 0.39317 0.39317 1.00000
  Ca1 Ca 0.50000 0.00000 0.00000 1.00000
  Ca2 Ca 0.00000 0.50000 0.00000 1.00000
  Ca3 Ca 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  F1 F 0.34166 0.34166 0.91487 1.00000
  F2 F 0.93901 0.93901 0.29749 1.00000
  F3 F 0.29749 0.93901 0.93901 1.00000
  F4 F 0.91487 0.34166 0.34166 1.00000
  F5 F 0.93901 0.29749 0.93901 1.00000
  F6 F 0.34166 0.91487 0.34166 1.00000
  F7 F 0.65834 0.65834 0.08513 1.00000
  F8 F 0.06099 0.06099 0.70251 1.00000
  F9 F 0.70251 0.06099 0.06099 1.00000
  F10 F 0.08513 0.65834 0.65834 1.00000
  F11 F 0.06099 0.70251 0.06099 1.00000
  F12 F 0.65834 0.08513 0.65834 1.00000
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