Sc20Fe5Cl24
Alexandria ALEXAlex-ID: agm008603769 · Space group: P-1 (#2)
Basic Information
Formula
Sc20Fe5Cl24
Alex-ID
agm008603769
Elements
3
Sites
49
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,301.28
ų
Cell a
10.4740
Å
Cell b
11.0677
Å
Cell c
12.7653
Å
α angle
97.78
°
β angle
108.17
°
γ angle
107.09
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sc20Fe5Cl24
Sc
20.00 · 40.8%
Fe
5.00 · 10.2%
Cl
24.00 · 49.0%
Energy & Stability
Energy above hull
0.0431
eV/atom
Formation energy
-1.7585
eV/atom
Corrected total energy
-285.2026
eV
Raw total energy
-285.2026
eV
Electronic Structure
Indirect band gap
0.0058
eV
Direct band gap
0.0102
eV
DOS at Fermi level
26.8534
Total magnetisation
4.3749
μB
Additional Information
Prototype ID
A5B20C24_0_spg2
Decomposition
Sc3Fe Sc4FeCl5 Sc
Computed at
2024-09-13 19:25:52.134114
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: agm008603769).
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 agm008603769
data_agm008603769
_cell_length_a 10.47396
_cell_length_b 11.06767
_cell_length_c 12.76532
_cell_angle_alpha 97.78226
_cell_angle_beta 108.16850
_cell_angle_gamma 107.08765
_cell_volume 1301.27530
_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 0.49165 0.02138 0.70945 1.00000
Sc2 Sc 0.50835 0.97862 0.29055 1.00000
Sc3 Sc 0.74648 0.99358 0.64732 1.00000
Sc4 Sc 0.25352 0.00642 0.35268 1.00000
Sc5 Sc 0.81921 0.16126 0.90584 1.00000
Sc6 Sc 0.18079 0.83874 0.09416 1.00000
Sc7 Sc 0.47299 0.22755 0.56942 1.00000
Sc8 Sc 0.52701 0.77245 0.43058 1.00000
Sc9 Sc 0.72719 0.19995 0.50764 1.00000
Sc10 Sc 0.27281 0.80005 0.49236 1.00000
Sc11 Sc 0.79416 0.45797 0.70810 1.00000
Sc12 Sc 0.20584 0.54203 0.29190 1.00000
Sc13 Sc 0.98856 0.29108 0.76115 1.00000
Sc14 Sc 0.01144 0.70892 0.23885 1.00000
Sc15 Sc 0.62709 0.32973 0.85006 1.00000
Sc16 Sc 0.37291 0.67027 0.14994 1.00000
Sc17 Sc 0.12300 0.59405 0.89731 1.00000
Sc18 Sc 0.87700 0.40595 0.10269 1.00000
Sc19 Sc 0.86568 0.62329 0.96566 1.00000
Sc20 Sc 0.13432 0.37671 0.03434 1.00000
Fe1 Fe 0.50000 0.00000 0.50000 1.00000
Fe2 Fe 0.70978 0.21320 0.70912 1.00000
Fe3 Fe 0.29022 0.78680 0.29088 1.00000
Fe4 Fe 0.90454 0.40829 0.90438 1.00000
Fe5 Fe 0.09546 0.59171 0.09562 1.00000
Cl1 Cl 0.27522 0.83051 0.69409 1.00000
Cl2 Cl 0.72478 0.16949 0.30591 1.00000
Cl3 Cl 0.75944 0.77311 0.57347 1.00000
Cl4 Cl 0.24056 0.22689 0.42653 1.00000
Cl5 Cl 0.67058 0.91065 0.81187 1.00000
Cl6 Cl 0.32942 0.08935 0.18813 1.00000
Cl7 Cl 0.35537 0.18729 0.72228 1.00000
Cl8 Cl 0.64463 0.81271 0.27772 1.00000
Cl9 Cl 0.94430 0.12062 0.57559 1.00000
Cl10 Cl 0.05570 0.87938 0.42441 1.00000
Cl11 Cl 0.63026 0.39348 0.48896 1.00000
Cl12 Cl 0.36974 0.60652 0.51104 1.00000
Cl13 Cl 0.05326 0.13302 0.88700 1.00000
Cl14 Cl 0.94674 0.86698 0.11300 1.00000
Cl15 Cl 0.62538 0.18432 0.99326 1.00000
Cl16 Cl 0.37462 0.81568 0.00674 1.00000
Cl17 Cl 0.99521 0.23068 0.13835 1.00000
Cl18 Cl 0.00479 0.76932 0.86165 1.00000
Cl19 Cl 0.28631 0.45309 0.90944 1.00000
Cl20 Cl 0.71369 0.54691 0.09056 1.00000
Cl21 Cl 0.02596 0.48792 0.66317 1.00000
Cl22 Cl 0.97404 0.51208 0.33683 1.00000
Cl23 Cl 0.61451 0.53883 0.77787 1.00000
Cl24 Cl 0.38549 0.46117 0.22213 1.00000
