Sc20Co5I24
Alexandria ALEXAlex-ID: agm008603814 · Space group: P-1 (#2)
Basic Information
Formula
Sc20Co5I24
Alex-ID
agm008603814
Elements
3
Sites
49
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,772.36
ų
Cell a
11.9675
Å
Cell b
12.6520
Å
Cell c
14.1078
Å
α angle
101.88
°
β angle
108.85
°
γ angle
110.18
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sc20Co5I24
Sc
20.00 · 40.8%
Co
5.00 · 10.2%
I
24.00 · 49.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.9820
eV/atom
Corrected total energy
-247.5708
eV
Raw total energy
-247.5708
eV
Electronic Structure
Indirect band gap
0.0950
eV
Direct band gap
0.0971
eV
DOS at Fermi level
4.3715
Total magnetisation
1.1252
μB
Additional Information
Prototype ID
A5B20C24_0_spg2
Decomposition
Sc20Co5I24
Computed at
2024-09-13 12:37:53.429758
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: agm008603814).
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 agm008603814
data_agm008603814
_cell_length_a 11.96752
_cell_length_b 12.65198
_cell_length_c 14.10780
_cell_angle_alpha 101.88104
_cell_angle_beta 108.84662
_cell_angle_gamma 110.17537
_cell_volume 1772.36308
_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
Sc1 Sc 0.50398 0.03017 0.69955 1.00000
Sc2 Sc 0.49602 0.96983 0.30045 1.00000
Sc3 Sc 0.72654 0.00714 0.63874 1.00000
Sc4 Sc 0.27346 0.99286 0.36126 1.00000
Sc5 Sc 0.81515 0.17729 0.89228 1.00000
Sc6 Sc 0.18485 0.82271 0.10772 1.00000
Sc7 Sc 0.49354 0.21310 0.58107 1.00000
Sc8 Sc 0.50646 0.78690 0.41893 1.00000
Sc9 Sc 0.71629 0.19050 0.52075 1.00000
Sc10 Sc 0.28371 0.80950 0.47925 1.00000
Sc11 Sc 0.80102 0.43931 0.72372 1.00000
Sc12 Sc 0.19898 0.56069 0.27628 1.00000
Sc13 Sc 0.96678 0.29201 0.76474 1.00000
Sc14 Sc 0.03322 0.70799 0.23526 1.00000
Sc15 Sc 0.64905 0.32451 0.85083 1.00000
Sc16 Sc 0.35095 0.67549 0.14917 1.00000
Sc17 Sc 0.10842 0.58196 0.90951 1.00000
Sc18 Sc 0.89158 0.41804 0.09049 1.00000
Sc19 Sc 0.88203 0.60489 0.97095 1.00000
Sc20 Sc 0.11797 0.39511 0.02905 1.00000
Co1 Co 0.50000 0.00000 0.50000 1.00000
Co2 Co 0.71231 0.21267 0.71244 1.00000
Co3 Co 0.28769 0.78733 0.28756 1.00000
Co4 Co 0.90537 0.40564 0.90531 1.00000
Co5 Co 0.09463 0.59436 0.09469 1.00000
I1 I 0.27551 0.83171 0.68821 1.00000
I2 I 0.72449 0.16829 0.31179 1.00000
I3 I 0.74601 0.78307 0.56037 1.00000
I4 I 0.25399 0.21693 0.43963 1.00000
I5 I 0.66169 0.91029 0.80176 1.00000
I6 I 0.33831 0.08971 0.19824 1.00000
I7 I 0.35927 0.17857 0.72671 1.00000
I8 I 0.64073 0.82143 0.27329 1.00000
I9 I 0.93695 0.11985 0.57006 1.00000
I10 I 0.06305 0.88015 0.42994 1.00000
I11 I 0.63538 0.38626 0.49527 1.00000
I12 I 0.36462 0.61374 0.50473 1.00000
I13 I 0.04197 0.13551 0.87905 1.00000
I14 I 0.95803 0.86449 0.12095 1.00000
I15 I 0.62722 0.17666 0.98920 1.00000
I16 I 0.37278 0.82334 0.01080 1.00000
I17 I 0.01039 0.25770 0.15231 1.00000
I18 I 0.98961 0.74230 0.84769 1.00000
I19 I 0.29192 0.47039 0.92026 1.00000
I20 I 0.70808 0.52961 0.07974 1.00000
I21 I 0.02263 0.47478 0.66104 1.00000
I22 I 0.97737 0.52522 0.33896 1.00000
I23 I 0.61194 0.51839 0.77361 1.00000
I24 I 0.38806 0.48161 0.22639 1.00000
