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RbSc7S11

Alexandria ALEX

Alex-ID: agm008295716 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
RbSc7S11
Alex-ID
agm008295716
Elements
3
Sites
76
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
1,721.42
ų
Cell a
9.7911
Å
Cell b
9.7911
Å
Cell c
18.1374
Å
α angle
90.00
°
β angle
90.00
°
γ angle
98.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSc7S11
Rb
4.00 · 5.3%
Sc
28.00 · 36.8%
S
44.00 · 57.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.2791
eV/atom
Corrected total energy
-535.9745
eV
Raw total energy
-506.7823
eV

Electronic Structure

Indirect band gap
1.3844
eV
Direct band gap
1.4465
eV
DOS at Fermi level
-0.0009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C11_3_spg64

Decomposition

RbSc7S11

Computed at

2024-12-06 08:31:39

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: agm008295716).

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 agm008295716
data_agm008295716
_cell_length_a     9.79109
_cell_length_b     9.79109
_cell_length_c     18.13735
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  98.09559
_cell_volume       1721.41750
_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 0.08748 0.08748 0.59995 1.00000
  Rb2 Rb 0.91252 0.91252 0.40005 1.00000
  Rb3 Rb 0.41252 0.41252 0.09995 1.00000
  Rb4 Rb 0.58748 0.58748 0.90005 1.00000
  Sc1 Sc 0.40655 0.40655 0.67484 1.00000
  Sc2 Sc 0.59345 0.59345 0.32516 1.00000
  Sc3 Sc 0.09345 0.09345 0.17484 1.00000
  Sc4 Sc 0.90655 0.90655 0.82516 1.00000
  Sc5 Sc 0.04756 0.30146 0.82818 1.00000
  Sc6 Sc 0.69854 0.95244 0.17182 1.00000
  Sc7 Sc 0.19854 0.45244 0.32818 1.00000
  Sc8 Sc 0.54756 0.80146 0.67182 1.00000
  Sc9 Sc 0.95244 0.69854 0.17182 1.00000
  Sc10 Sc 0.30146 0.04756 0.82818 1.00000
  Sc11 Sc 0.80146 0.54756 0.67182 1.00000
  Sc12 Sc 0.45244 0.19854 0.32818 1.00000
  Sc13 Sc 0.37595 0.62405 0.50000 1.00000
  Sc14 Sc 0.87595 0.12405 0.00000 1.00000
  Sc15 Sc 0.62405 0.37595 0.50000 1.00000
  Sc16 Sc 0.12405 0.87595 0.00000 1.00000
  Sc17 Sc 0.16584 0.67090 0.65952 1.00000
  Sc18 Sc 0.32910 0.83416 0.34048 1.00000
  Sc19 Sc 0.82910 0.33416 0.15952 1.00000
  Sc20 Sc 0.66584 0.17090 0.84048 1.00000
  Sc21 Sc 0.83416 0.32910 0.34048 1.00000
  Sc22 Sc 0.67090 0.16584 0.65952 1.00000
  Sc23 Sc 0.17090 0.66584 0.84048 1.00000
  Sc24 Sc 0.33416 0.82910 0.15952 1.00000
  Sc25 Sc 0.00000 0.50000 0.50000 1.00000
  Sc26 Sc 0.50000 0.00000 0.50000 1.00000
  Sc27 Sc 0.00000 0.50000 0.00000 1.00000
  Sc28 Sc 0.50000 0.00000 0.00000 1.00000
  S1 S 0.21240 0.46309 0.58197 1.00000
  S2 S 0.53691 0.78760 0.41803 1.00000
  S3 S 0.03691 0.28760 0.08197 1.00000
  S4 S 0.71240 0.96309 0.91803 1.00000
  S5 S 0.78760 0.53691 0.41803 1.00000
  S6 S 0.46309 0.21240 0.58197 1.00000
  S7 S 0.96309 0.71240 0.91803 1.00000
  S8 S 0.28760 0.03691 0.08197 1.00000
  S9 S 0.36900 0.62716 0.74570 1.00000
  S10 S 0.37284 0.63100 0.25430 1.00000
  S11 S 0.87284 0.13100 0.24570 1.00000
  S12 S 0.86900 0.12716 0.75430 1.00000
  S13 S 0.63100 0.37284 0.25430 1.00000
  S14 S 0.62716 0.36900 0.74570 1.00000
  S15 S 0.12716 0.86900 0.75430 1.00000
  S16 S 0.13100 0.87284 0.24570 1.00000
  S17 S 0.82948 0.34142 0.58247 1.00000
  S18 S 0.65858 0.17052 0.41753 1.00000
  S19 S 0.15858 0.67052 0.08247 1.00000
  S20 S 0.32948 0.84142 0.91753 1.00000
  S21 S 0.17052 0.65858 0.41753 1.00000
  S22 S 0.34142 0.82948 0.58247 1.00000
  S23 S 0.84142 0.32948 0.91753 1.00000
  S24 S 0.67052 0.15858 0.08247 1.00000
  S25 S 0.95949 0.69882 0.58383 1.00000
  S26 S 0.30118 0.04051 0.41617 1.00000
  S27 S 0.80118 0.54051 0.08383 1.00000
  S28 S 0.45949 0.19882 0.91617 1.00000
  S29 S 0.04051 0.30118 0.41617 1.00000
  S30 S 0.69882 0.95949 0.58383 1.00000
  S31 S 0.19882 0.45949 0.91617 1.00000
  S32 S 0.54051 0.80118 0.08383 1.00000
  S33 S 0.24262 0.24262 0.74954 1.00000
  S34 S 0.75738 0.75738 0.25046 1.00000
  S35 S 0.25738 0.25738 0.24954 1.00000
  S36 S 0.74262 0.74262 0.75046 1.00000
  S37 S 0.07552 0.07552 0.91043 1.00000
  S38 S 0.92448 0.92448 0.08957 1.00000
  S39 S 0.42448 0.42448 0.41043 1.00000
  S40 S 0.57552 0.57552 0.58957 1.00000
  S41 S 0.01018 0.51018 0.75000 1.00000
  S42 S 0.48982 0.98982 0.25000 1.00000
  S43 S 0.98982 0.48982 0.25000 1.00000
  S44 S 0.51018 0.01018 0.75000 1.00000
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