Rb3Sc7S12
Alexandria ALEXAlex-ID: agm008200862 · Space group: Pmn2_1 (#31)
Basic Information
Formula
Rb3Sc7S12
Alex-ID
agm008200862
Elements
3
Sites
44
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
1,060.25
ų
Cell a
3.7804
Å
Cell b
11.4902
Å
Cell c
24.4087
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Rb3Sc7S12
Rb
6.00 · 13.6%
Sc
14.00 · 31.8%
S
24.00 · 54.5%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.2022
eV/atom
Corrected total energy
-290.4006
eV
Raw total energy
-274.4775
eV
Electronic Structure
Indirect band gap
1.3673
eV
Direct band gap
1.3673
eV
DOS at Fermi level
-0.0005
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B7C12_6_spg31
Decomposition
Rb3Sc7S12
Computed at
2024-12-30 05:40:18
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: agm008200862).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm008200862
data_agm008200862
_cell_length_a 3.78039
_cell_length_b 11.49021
_cell_length_c 24.40870
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1060.25186
_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 0.00000 0.51305 0.12418 1.00000
Rb2 Rb 0.00000 0.98318 0.86921 1.00000
Rb3 Rb 0.50000 0.01682 0.36921 1.00000
Rb4 Rb 0.50000 0.48695 0.62418 1.00000
Rb5 Rb 0.00000 0.77583 0.48851 1.00000
Rb6 Rb 0.50000 0.22417 0.98851 1.00000
Sc1 Sc 0.00000 0.34657 0.81177 1.00000
Sc2 Sc 0.00000 0.15554 0.18674 1.00000
Sc3 Sc 0.50000 0.84446 0.68674 1.00000
Sc4 Sc 0.50000 0.65343 0.31177 1.00000
Sc5 Sc 0.50000 0.24604 0.49863 1.00000
Sc6 Sc 0.00000 0.75396 0.99863 1.00000
Sc7 Sc 0.00000 0.45648 0.41233 1.00000
Sc8 Sc 0.00000 0.04013 0.58739 1.00000
Sc9 Sc 0.50000 0.95987 0.08739 1.00000
Sc10 Sc 0.50000 0.54352 0.91233 1.00000
Sc11 Sc 0.00000 0.67848 0.78973 1.00000
Sc12 Sc 0.00000 0.81993 0.20832 1.00000
Sc13 Sc 0.50000 0.18007 0.70832 1.00000
Sc14 Sc 0.50000 0.32152 0.28973 1.00000
S1 S 0.00000 0.48507 0.30244 1.00000
S2 S 0.00000 0.01486 0.69660 1.00000
S3 S 0.50000 0.98514 0.19660 1.00000
S4 S 0.50000 0.51493 0.80244 1.00000
S5 S 0.00000 0.69552 0.68457 1.00000
S6 S 0.00000 0.80311 0.31448 1.00000
S7 S 0.50000 0.19689 0.81448 1.00000
S8 S 0.50000 0.30448 0.18457 1.00000
S9 S 0.00000 0.39985 0.51259 1.00000
S10 S 0.00000 0.08898 0.48524 1.00000
S11 S 0.50000 0.91102 0.98524 1.00000
S12 S 0.50000 0.60015 0.01259 1.00000
S13 S 0.00000 0.38964 0.91489 1.00000
S14 S 0.00000 0.11440 0.08406 1.00000
S15 S 0.50000 0.88560 0.58406 1.00000
S16 S 0.50000 0.61036 0.41489 1.00000
S17 S 0.00000 0.32648 0.70819 1.00000
S18 S 0.00000 0.17517 0.28992 1.00000
S19 S 0.50000 0.82483 0.78992 1.00000
S20 S 0.50000 0.67352 0.20819 1.00000
S21 S 0.00000 0.69460 0.89651 1.00000
S22 S 0.00000 0.80833 0.10155 1.00000
S23 S 0.50000 0.19167 0.60155 1.00000
S24 S 0.50000 0.30540 0.39651 1.00000
