Sc20Mn5I24
Alexandria ALEXAlex-ID: agm008603758 · Space group: P-1 (#2)
Basic Information
Formula
Sc20Mn5I24
Alex-ID
agm008603758
Elements
3
Sites
49
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,774.45
ų
Cell a
12.0547
Å
Cell b
12.7487
Å
Cell c
14.1386
Å
α angle
102.85
°
β angle
109.24
°
γ angle
110.58
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sc20Mn5I24
Sc
20.00 · 40.8%
Mn
5.00 · 10.2%
I
24.00 · 49.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.9086
eV/atom
Corrected total energy
-254.2040
eV
Raw total energy
-254.2040
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
15.7179
Total magnetisation
-0.4608
μB
Additional Information
Prototype ID
A5B20C24_0_spg2
Decomposition
Sc20Mn5I24
Computed at
2024-09-13 12:37:24.077263
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: agm008603758).
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 agm008603758
data_agm008603758
_cell_length_a 12.05474
_cell_length_b 12.74870
_cell_length_c 14.13856
_cell_angle_alpha 102.84782
_cell_angle_beta 109.23804
_cell_angle_gamma 110.58040
_cell_volume 1774.44688
_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 0.50199 0.02997 0.70648 1.00000
Sc2 Sc 0.49801 0.97003 0.29352 1.00000
Sc3 Sc 0.73430 0.00550 0.64257 1.00000
Sc4 Sc 0.26570 0.99450 0.35743 1.00000
Sc5 Sc 0.81521 0.18040 0.89082 1.00000
Sc6 Sc 0.18479 0.81960 0.10918 1.00000
Sc7 Sc 0.49108 0.22038 0.58287 1.00000
Sc8 Sc 0.50892 0.77962 0.41713 1.00000
Sc9 Sc 0.72374 0.19658 0.51963 1.00000
Sc10 Sc 0.27626 0.80342 0.48037 1.00000
Sc11 Sc 0.80148 0.43690 0.72576 1.00000
Sc12 Sc 0.19852 0.56310 0.27424 1.00000
Sc13 Sc 0.96398 0.29260 0.76572 1.00000
Sc14 Sc 0.03602 0.70740 0.23428 1.00000
Sc15 Sc 0.65233 0.32470 0.85051 1.00000
Sc16 Sc 0.34767 0.67530 0.14949 1.00000
Sc17 Sc 0.11567 0.58705 0.90357 1.00000
Sc18 Sc 0.88433 0.41295 0.09643 1.00000
Sc19 Sc 0.87422 0.61151 0.96928 1.00000
Sc20 Sc 0.12578 0.38849 0.03072 1.00000
Mn1 Mn 0.50000 0.00000 0.50000 1.00000
Mn2 Mn 0.69789 0.19830 0.69810 1.00000
Mn3 Mn 0.30211 0.80170 0.30190 1.00000
Mn4 Mn 0.92222 0.42255 0.92215 1.00000
Mn5 Mn 0.07778 0.57745 0.07785 1.00000
I1 I 0.27176 0.82990 0.69088 1.00000
I2 I 0.72824 0.17010 0.30912 1.00000
I3 I 0.74956 0.78060 0.56075 1.00000
I4 I 0.25044 0.21940 0.43925 1.00000
I5 I 0.66192 0.91064 0.80253 1.00000
I6 I 0.33808 0.08936 0.19747 1.00000
I7 I 0.35862 0.17924 0.72774 1.00000
I8 I 0.64138 0.82076 0.27226 1.00000
I9 I 0.93813 0.12005 0.56993 1.00000
I10 I 0.06187 0.87995 0.43007 1.00000
I11 I 0.63582 0.38660 0.49538 1.00000
I12 I 0.36418 0.61340 0.50462 1.00000
I13 I 0.03897 0.13261 0.87529 1.00000
I14 I 0.96103 0.86739 0.12471 1.00000
I15 I 0.62351 0.17386 0.98599 1.00000
I16 I 0.37649 0.82614 0.01401 1.00000
I17 I 0.01009 0.25717 0.15226 1.00000
I18 I 0.98991 0.74283 0.84774 1.00000
I19 I 0.29361 0.47055 0.92002 1.00000
I20 I 0.70639 0.52945 0.07998 1.00000
I21 I 0.01979 0.47106 0.65775 1.00000
I22 I 0.98021 0.52894 0.34225 1.00000
I23 I 0.60839 0.51488 0.77053 1.00000
I24 I 0.39161 0.48512 0.22947 1.00000
