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RbSc7Se11

Alexandria ALEX

Alex-ID: agm008295724 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
RbSc7Se11
Alex-ID
agm008295724
Elements
3
Sites
76
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
1,964.73
ų
Cell a
10.2381
Å
Cell b
10.2381
Å
Cell c
18.9419
Å
α angle
90.00
°
β angle
90.00
°
γ angle
98.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSc7Se11
Rb
4.00 · 5.3%
Sc
28.00 · 36.8%
Se
44.00 · 57.9%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-1.6977
eV/atom
Corrected total energy
-463.7632
eV
Raw total energy
-463.7632
eV

Electronic Structure

Indirect band gap
0.9695
eV
Direct band gap
1.0070
eV
DOS at Fermi level
-0.0616
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C11_3_spg64

Decomposition

RbSc5Se8 Sc2Se3

Computed at

2024-12-23 14:46:26

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: agm008295724).

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 agm008295724
data_agm008295724
_cell_length_a     10.23807
_cell_length_b     10.23807
_cell_length_c     18.94195
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  98.28579
_cell_volume       1964.73425
_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 0.08576 0.08576 0.60204 1.00000
  Rb2 Rb 0.91424 0.91424 0.39796 1.00000
  Rb3 Rb 0.41424 0.41424 0.10204 1.00000
  Rb4 Rb 0.58576 0.58576 0.89796 1.00000
  Sc1 Sc 0.40833 0.40833 0.67406 1.00000
  Sc2 Sc 0.59167 0.59167 0.32594 1.00000
  Sc3 Sc 0.09167 0.09167 0.17406 1.00000
  Sc4 Sc 0.90833 0.90833 0.82594 1.00000
  Sc5 Sc 0.04762 0.30077 0.82970 1.00000
  Sc6 Sc 0.69923 0.95238 0.17030 1.00000
  Sc7 Sc 0.19923 0.45238 0.32970 1.00000
  Sc8 Sc 0.54762 0.80077 0.67030 1.00000
  Sc9 Sc 0.95238 0.69923 0.17030 1.00000
  Sc10 Sc 0.30077 0.04762 0.82970 1.00000
  Sc11 Sc 0.80077 0.54762 0.67030 1.00000
  Sc12 Sc 0.45238 0.19923 0.32970 1.00000
  Sc13 Sc 0.37428 0.62572 0.50000 1.00000
  Sc14 Sc 0.87428 0.12572 0.00000 1.00000
  Sc15 Sc 0.62572 0.37428 0.50000 1.00000
  Sc16 Sc 0.12572 0.87428 0.00000 1.00000
  Sc17 Sc 0.16593 0.66702 0.66016 1.00000
  Sc18 Sc 0.33298 0.83407 0.33984 1.00000
  Sc19 Sc 0.83298 0.33407 0.16016 1.00000
  Sc20 Sc 0.66593 0.16702 0.83984 1.00000
  Sc21 Sc 0.83407 0.33298 0.33984 1.00000
  Sc22 Sc 0.66702 0.16593 0.66016 1.00000
  Sc23 Sc 0.16702 0.66593 0.83984 1.00000
  Sc24 Sc 0.33407 0.83298 0.16016 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
  Se1 Se 0.21139 0.45876 0.58158 1.00000
  Se2 Se 0.54124 0.78861 0.41842 1.00000
  Se3 Se 0.04124 0.28861 0.08158 1.00000
  Se4 Se 0.71139 0.95876 0.91842 1.00000
  Se5 Se 0.78861 0.54124 0.41842 1.00000
  Se6 Se 0.45876 0.21139 0.58158 1.00000
  Se7 Se 0.95876 0.71139 0.91842 1.00000
  Se8 Se 0.28861 0.04124 0.08158 1.00000
  Se9 Se 0.37040 0.62694 0.74707 1.00000
  Se10 Se 0.37306 0.62960 0.25293 1.00000
  Se11 Se 0.87306 0.12960 0.24707 1.00000
  Se12 Se 0.87040 0.12694 0.75293 1.00000
  Se13 Se 0.62960 0.37306 0.25293 1.00000
  Se14 Se 0.62694 0.37040 0.74707 1.00000
  Se15 Se 0.12694 0.87040 0.75293 1.00000
  Se16 Se 0.12960 0.87306 0.24707 1.00000
  Se17 Se 0.83173 0.33840 0.58282 1.00000
  Se18 Se 0.66160 0.16827 0.41718 1.00000
  Se19 Se 0.16160 0.66827 0.08282 1.00000
  Se20 Se 0.33173 0.83840 0.91718 1.00000
  Se21 Se 0.16827 0.66160 0.41718 1.00000
  Se22 Se 0.33840 0.83173 0.58282 1.00000
  Se23 Se 0.83840 0.33173 0.91718 1.00000
  Se24 Se 0.66827 0.16160 0.08282 1.00000
  Se25 Se 0.95992 0.70281 0.58310 1.00000
  Se26 Se 0.29719 0.04008 0.41690 1.00000
  Se27 Se 0.79719 0.54008 0.08310 1.00000
  Se28 Se 0.45992 0.20281 0.91690 1.00000
  Se29 Se 0.04008 0.29719 0.41690 1.00000
  Se30 Se 0.70281 0.95992 0.58310 1.00000
  Se31 Se 0.20281 0.45992 0.91690 1.00000
  Se32 Se 0.54008 0.79719 0.08310 1.00000
  Se33 Se 0.24362 0.24362 0.74964 1.00000
  Se34 Se 0.75638 0.75638 0.25036 1.00000
  Se35 Se 0.25638 0.25638 0.24964 1.00000
  Se36 Se 0.74362 0.74362 0.75036 1.00000
  Se37 Se 0.07759 0.07759 0.91190 1.00000
  Se38 Se 0.92241 0.92241 0.08810 1.00000
  Se39 Se 0.42241 0.42241 0.41190 1.00000
  Se40 Se 0.57759 0.57759 0.58810 1.00000
  Se41 Se 0.00714 0.50714 0.75000 1.00000
  Se42 Se 0.49286 0.99286 0.25000 1.00000
  Se43 Se 0.99286 0.49286 0.25000 1.00000
  Se44 Se 0.50714 0.00714 0.75000 1.00000
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