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HEAS Data Platform · Materials Science Database

Rb3Sc2Si4(O2F)5

Alexandria ALEX

Alex-ID: agm005222858 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Rb3Sc2Si4(O2F)5
Alex-ID
agm005222858
Elements
5
Sites
96
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,536.66
ų
Cell a
8.4028
Å
Cell b
9.8143
Å
Cell c
18.6334
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Sc2Si4(O2F)5
Rb
12.00 · 12.5%
Sc
8.00 · 8.3%
Si
16.00 · 16.7%
O
40.00 · 41.7%
F
20.00 · 20.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.4563
eV/atom
Corrected total energy
-707.5737
eV
Raw total energy
-679.4820
eV

Electronic Structure

Indirect band gap
5.2557
eV
Direct band gap
5.2557
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A2B3C4D5E10_0_spg62

Decomposition

Rb3Sc2Si4(O2F)5

Computed at

2023-03-30 03:59:47.279806

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: agm005222858).

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 agm005222858
data_agm005222858
_cell_length_a     8.40282
_cell_length_b     9.81434
_cell_length_c     18.63337
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1536.65953
_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 0.25000 0.00518 0.51564 1.00000
  Rb2 Rb 0.25000 0.50518 0.98436 1.00000
  Rb3 Rb 0.75000 0.99482 0.48436 1.00000
  Rb4 Rb 0.75000 0.49482 0.01564 1.00000
  Rb5 Rb 0.25000 0.13813 0.12745 1.00000
  Rb6 Rb 0.25000 0.63813 0.37255 1.00000
  Rb7 Rb 0.75000 0.86187 0.87255 1.00000
  Rb8 Rb 0.75000 0.36187 0.62745 1.00000
  Rb9 Rb 0.25000 0.36326 0.62215 1.00000
  Rb10 Rb 0.25000 0.86326 0.87785 1.00000
  Rb11 Rb 0.75000 0.63674 0.37785 1.00000
  Rb12 Rb 0.75000 0.13674 0.12215 1.00000
  Sc1 Sc 0.00032 0.31103 0.44665 1.00000
  Sc2 Sc 0.49968 0.81103 0.05335 1.00000
  Sc3 Sc 0.50032 0.68897 0.55335 1.00000
  Sc4 Sc 0.99968 0.18897 0.94665 1.00000
  Sc5 Sc 0.99968 0.68897 0.55335 1.00000
  Sc6 Sc 0.50032 0.18897 0.94665 1.00000
  Sc7 Sc 0.49968 0.31103 0.44665 1.00000
  Sc8 Sc 0.00032 0.81103 0.05335 1.00000
  Si1 Si 0.43592 0.07548 0.31981 1.00000
  Si2 Si 0.06408 0.57548 0.18019 1.00000
  Si3 Si 0.93592 0.92452 0.68019 1.00000
  Si4 Si 0.56408 0.42452 0.81981 1.00000
  Si5 Si 0.56408 0.92452 0.68019 1.00000
  Si6 Si 0.93592 0.42452 0.81981 1.00000
  Si7 Si 0.06408 0.07548 0.31981 1.00000
  Si8 Si 0.43592 0.57548 0.18019 1.00000
  Si9 Si 0.06370 0.15865 0.77444 1.00000
  Si10 Si 0.43630 0.65865 0.72556 1.00000
  Si11 Si 0.56370 0.84135 0.22556 1.00000
  Si12 Si 0.93630 0.34135 0.27444 1.00000
  Si13 Si 0.93630 0.84135 0.22556 1.00000
  Si14 Si 0.56370 0.34135 0.27444 1.00000
  Si15 Si 0.43630 0.15865 0.77444 1.00000
  Si16 Si 0.06370 0.65865 0.72556 1.00000
  O1 O 0.25000 0.02619 0.31439 1.00000
  O2 O 0.25000 0.52619 0.18561 1.00000
  O3 O 0.75000 0.97381 0.68561 1.00000
  O4 O 0.75000 0.47381 0.81439 1.00000
  O5 O 0.25000 0.20929 0.77030 1.00000
  O6 O 0.25000 0.70929 0.72970 1.00000
  O7 O 0.75000 0.79071 0.22970 1.00000
  O8 O 0.75000 0.29071 0.27030 1.00000
  O9 O 0.01400 0.12549 0.39882 1.00000
  O10 O 0.48600 0.62549 0.10118 1.00000
  O11 O 0.51400 0.87451 0.60118 1.00000
  O12 O 0.98600 0.37451 0.89882 1.00000
  O13 O 0.98600 0.87451 0.60118 1.00000
  O14 O 0.51400 0.37451 0.89882 1.00000
  O15 O 0.48600 0.12549 0.39882 1.00000
  O16 O 0.01400 0.62549 0.10118 1.00000
  O17 O 0.01941 0.08723 0.84967 1.00000
  O18 O 0.48059 0.58723 0.65033 1.00000
  O19 O 0.51941 0.91277 0.15033 1.00000
  O20 O 0.98059 0.41277 0.34967 1.00000
  O21 O 0.98059 0.91277 0.15033 1.00000
  O22 O 0.51941 0.41277 0.34967 1.00000
  O23 O 0.48059 0.08723 0.84967 1.00000
  O24 O 0.01941 0.58723 0.65033 1.00000
  O25 O 0.03936 0.05806 0.70511 1.00000
  O26 O 0.46064 0.55806 0.79489 1.00000
  O27 O 0.53936 0.94194 0.29489 1.00000
  O28 O 0.96064 0.44194 0.20511 1.00000
  O29 O 0.96064 0.94194 0.29489 1.00000
  O30 O 0.53936 0.44194 0.20511 1.00000
  O31 O 0.46064 0.05806 0.70511 1.00000
  O32 O 0.03936 0.55806 0.79489 1.00000
  O33 O 0.03961 0.19972 0.25980 1.00000
  O34 O 0.46039 0.69972 0.24020 1.00000
  O35 O 0.53961 0.80028 0.74020 1.00000
  O36 O 0.96039 0.30028 0.75980 1.00000
  O37 O 0.96039 0.80028 0.74020 1.00000
  O38 O 0.53961 0.30028 0.75980 1.00000
  O39 O 0.46039 0.19972 0.25980 1.00000
  O40 O 0.03961 0.69972 0.24020 1.00000
  F1 F 0.00000 0.00000 0.00000 1.00000
  F2 F 0.50000 0.50000 0.50000 1.00000
  F3 F 0.50000 0.00000 0.00000 1.00000
  F4 F 0.00000 0.50000 0.50000 1.00000
  F5 F 0.25000 0.33088 0.45102 1.00000
  F6 F 0.25000 0.83088 0.04898 1.00000
  F7 F 0.75000 0.66912 0.54898 1.00000
  F8 F 0.75000 0.16912 0.95102 1.00000
  F9 F 0.25000 0.19205 0.95836 1.00000
  F10 F 0.25000 0.69205 0.54164 1.00000
  F11 F 0.75000 0.80795 0.04164 1.00000
  F12 F 0.75000 0.30795 0.45836 1.00000
  F13 F 0.00666 0.22384 0.54493 1.00000
  F14 F 0.49334 0.72384 0.95507 1.00000
  F15 F 0.50666 0.77616 0.45507 1.00000
  F16 F 0.99334 0.27616 0.04493 1.00000
  F17 F 0.99334 0.77616 0.45507 1.00000
  F18 F 0.50666 0.27616 0.04493 1.00000
  F19 F 0.49334 0.22384 0.54493 1.00000
  F20 F 0.00666 0.72384 0.95507 1.00000
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