RbSc6CoI10
Alexandria ALEXAlex-ID: agm022310941 · Space group: Pnma (#62)
Basic Information
Formula
RbSc6CoI10
Alex-ID
agm022310941
Elements
4
Sites
72
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
2,482.78
ų
Cell a
12.6244
Å
Cell b
13.4204
Å
Cell c
14.6543
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
RbSc6CoI10
Rb
4.00 · 5.6%
Sc
24.00 · 33.3%
Co
4.00 · 5.6%
I
40.00 · 55.6%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.1027
eV/atom
Corrected total energy
-325.7217
eV
Raw total energy
-325.7217
eV
Electronic Structure
Indirect band gap
0.6252
eV
Direct band gap
0.6313
eV
DOS at Fermi level
-2.9178
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC6D10_2_spg62
Decomposition
RbSc6CoI10
Computed at
2024-11-30 00:23:09.356695
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: agm022310941).
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 agm022310941
data_agm022310941
_cell_length_a 12.62438
_cell_length_b 13.42037
_cell_length_c 14.65426
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2482.78151
_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 0.75000 0.49888 0.40256 1.00000
Rb2 Rb 0.25000 0.50112 0.59744 1.00000
Rb3 Rb 0.25000 0.99888 0.09744 1.00000
Rb4 Rb 0.75000 0.00112 0.90256 1.00000
Sc1 Sc 0.75000 0.39728 0.00407 1.00000
Sc2 Sc 0.25000 0.60272 0.99593 1.00000
Sc3 Sc 0.25000 0.89728 0.49593 1.00000
Sc4 Sc 0.75000 0.10272 0.50407 1.00000
Sc5 Sc 0.75000 0.89237 0.23638 1.00000
Sc6 Sc 0.25000 0.10763 0.76362 1.00000
Sc7 Sc 0.25000 0.39237 0.26362 1.00000
Sc8 Sc 0.75000 0.60763 0.73638 1.00000
Sc9 Sc 0.11440 0.38836 0.05979 1.00000
Sc10 Sc 0.88560 0.61164 0.94021 1.00000
Sc11 Sc 0.88560 0.88836 0.44021 1.00000
Sc12 Sc 0.61440 0.61164 0.94021 1.00000
Sc13 Sc 0.11440 0.11164 0.55979 1.00000
Sc14 Sc 0.38560 0.38836 0.05979 1.00000
Sc15 Sc 0.38560 0.11164 0.55979 1.00000
Sc16 Sc 0.61440 0.88836 0.44021 1.00000
Sc17 Sc 0.61703 0.10412 0.30329 1.00000
Sc18 Sc 0.38297 0.89588 0.69671 1.00000
Sc19 Sc 0.38297 0.60412 0.19671 1.00000
Sc20 Sc 0.11703 0.89588 0.69671 1.00000
Sc21 Sc 0.61703 0.39588 0.80329 1.00000
Sc22 Sc 0.88297 0.10412 0.30329 1.00000
Sc23 Sc 0.88297 0.39588 0.80329 1.00000
Sc24 Sc 0.11703 0.60412 0.19671 1.00000
Co1 Co 0.75000 0.99593 0.37283 1.00000
Co2 Co 0.25000 0.00407 0.62717 1.00000
Co3 Co 0.25000 0.49593 0.12717 1.00000
Co4 Co 0.75000 0.50407 0.87283 1.00000
I1 I 0.57633 0.24175 0.46178 1.00000
I2 I 0.42367 0.75825 0.53822 1.00000
I3 I 0.42367 0.74175 0.03822 1.00000
I4 I 0.07633 0.75825 0.53822 1.00000
I5 I 0.57633 0.25825 0.96178 1.00000
I6 I 0.92367 0.24175 0.46178 1.00000
I7 I 0.92367 0.25825 0.96178 1.00000
I8 I 0.07633 0.74175 0.03822 1.00000
I9 I 0.58455 0.50059 0.12298 1.00000
I10 I 0.41545 0.49941 0.87702 1.00000
I11 I 0.41545 0.00059 0.37702 1.00000
I12 I 0.08455 0.49941 0.87702 1.00000
I13 I 0.58455 0.99941 0.62298 1.00000
I14 I 0.91545 0.50059 0.12298 1.00000
I15 I 0.91545 0.99941 0.62298 1.00000
I16 I 0.08455 0.00059 0.37702 1.00000
I17 I 0.75000 0.75506 0.04172 1.00000
I18 I 0.25000 0.24494 0.95828 1.00000
I19 I 0.25000 0.25506 0.45828 1.00000
I20 I 0.75000 0.74494 0.54172 1.00000
I21 I 0.75000 0.26167 0.21797 1.00000
I22 I 0.25000 0.73833 0.78203 1.00000
I23 I 0.25000 0.76167 0.28203 1.00000
I24 I 0.75000 0.23833 0.71797 1.00000
I25 I 0.08579 0.24118 0.20855 1.00000
I26 I 0.91421 0.75882 0.79145 1.00000
I27 I 0.91421 0.74118 0.29145 1.00000
I28 I 0.58579 0.75882 0.79145 1.00000
I29 I 0.08579 0.25882 0.70855 1.00000
I30 I 0.41421 0.24118 0.20855 1.00000
I31 I 0.41421 0.25882 0.70855 1.00000
I32 I 0.58579 0.74118 0.29145 1.00000
I33 I 0.58276 0.99834 0.13023 1.00000
I34 I 0.41724 0.00166 0.86977 1.00000
I35 I 0.41724 0.49834 0.36977 1.00000
I36 I 0.08276 0.00166 0.86977 1.00000
I37 I 0.58276 0.50166 0.63023 1.00000
I38 I 0.91724 0.99834 0.13023 1.00000
I39 I 0.91724 0.50166 0.63023 1.00000
I40 I 0.08276 0.49834 0.36977 1.00000
