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RbSc3F10

Alexandria ALEX

Alex-ID: agm005277147 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
RbSc3F10
Alex-ID
agm005277147
Elements
3
Sites
28
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
419.61
ų
Cell a
6.7658
Å
Cell b
7.6671
Å
Cell c
8.0890
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSc3F10
Rb
2.00 · 7.1%
Sc
6.00 · 21.4%
F
20.00 · 71.4%

Energy & Stability

Energy above hull
0.0142
eV/atom
Formation energy
-4.1398
eV/atom
Corrected total energy
-184.2484
eV
Raw total energy
-184.2484
eV

Electronic Structure

Indirect band gap
5.4726
eV
Direct band gap
5.5640
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C10_24_spg17

Decomposition

RbScF4 ScF3

Computed at

2023-05-11 06:46:04.361134

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: agm005277147).

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 agm005277147
data_agm005277147
_cell_length_a     6.76579
_cell_length_b     7.66712
_cell_length_c     8.08905
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       419.61204
_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 0.00475 0.50000 0.00000 1.00000
  Rb2 Rb 0.99525 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.99993 0.25000 1.00000
  Sc2 Sc 0.00000 0.00007 0.75000 1.00000
  Sc3 Sc 0.50000 0.73051 0.25000 1.00000
  Sc4 Sc 0.50000 0.26949 0.75000 1.00000
  Sc5 Sc 0.50000 0.26935 0.25000 1.00000
  Sc6 Sc 0.50000 0.73065 0.75000 1.00000
  F1 F 0.32381 0.49989 0.26120 1.00000
  F2 F 0.67619 0.50011 0.76120 1.00000
  F3 F 0.67619 0.49989 0.23880 1.00000
  F4 F 0.32381 0.50011 0.73880 1.00000
  F5 F 0.50000 0.99993 0.25000 1.00000
  F6 F 0.50000 0.00007 0.75000 1.00000
  F7 F 0.19828 0.19549 0.71639 1.00000
  F8 F 0.80172 0.80451 0.21639 1.00000
  F9 F 0.80172 0.19549 0.78361 1.00000
  F10 F 0.19828 0.80451 0.28361 1.00000
  F11 F 0.45966 0.27731 1.00000 1.00000
  F12 F 0.54034 0.72269 0.50000 1.00000
  F13 F 0.54034 0.27731 0.50000 1.00000
  F14 F 0.45966 0.72269 0.00000 1.00000
  F15 F 0.05454 0.00000 0.00000 1.00000
  F16 F 0.94546 0.00000 0.50000 1.00000
  F17 F 0.19830 0.19523 0.28394 1.00000
  F18 F 0.80170 0.80477 0.78394 1.00000
  F19 F 0.80170 0.19523 0.21606 1.00000
  F20 F 0.19830 0.80477 0.71606 1.00000
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