Sc2FeSi
Alexandria ALEXAlex-ID: agm006229486 · Space group: Cmce (#64)
Basic Information
Formula
Sc2FeSi
Alex-ID
agm006229486
Elements
3
Sites
48
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
863.98
ų
Cell a
11.0968
Å
Cell b
11.0968
Å
Cell c
14.6322
Å
α angle
90.00
°
β angle
90.00
°
γ angle
151.35
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sc2FeSi
Fe
12.00 · 25.0%
Sc
24.00 · 50.0%
Si
12.00 · 25.0%
Energy & Stability
Energy above hull
0.3730
eV/atom
Formation energy
-0.2327
eV/atom
Corrected total energy
-329.7556
eV
Raw total energy
-329.7556
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
48.2256
Total magnetisation
19.4706
μB
Additional Information
Prototype ID
ABC2_354_spg64
Decomposition
Sc2Fe3Si Sc5Si3 ScFe2
Computed at
2024-10-21 01:18:45
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: agm006229486).
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 agm006229486
data_agm006229486
_cell_length_a 11.09677
_cell_length_b 11.09677
_cell_length_c 14.63220
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 151.34631
_cell_volume 863.98193
_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
Fe1 Fe 0.73901 0.26099 0.66325 1.00000
Fe2 Fe 0.76099 0.23901 0.16325 1.00000
Fe3 Fe 0.23901 0.76099 0.83675 1.00000
Fe4 Fe 0.26099 0.73901 0.33675 1.00000
Fe5 Fe 0.00981 0.99019 0.68559 1.00000
Fe6 Fe 0.49019 0.50981 0.18559 1.00000
Fe7 Fe 0.50981 0.49019 0.81441 1.00000
Fe8 Fe 0.99019 0.00981 0.31441 1.00000
Fe9 Fe 0.59370 0.40630 0.90787 1.00000
Fe10 Fe 0.90630 0.09370 0.40787 1.00000
Fe11 Fe 0.09370 0.90630 0.59213 1.00000
Fe12 Fe 0.40630 0.59370 0.09213 1.00000
Sc1 Sc 0.74605 0.74605 0.00000 1.00000
Sc2 Sc 0.75395 0.75395 0.50000 1.00000
Sc3 Sc 0.25395 0.25395 0.00000 1.00000
Sc4 Sc 0.24605 0.24605 0.50000 1.00000
Sc5 Sc 0.37348 0.12652 0.75000 1.00000
Sc6 Sc 0.12652 0.37348 0.25000 1.00000
Sc7 Sc 0.62652 0.87348 0.25000 1.00000
Sc8 Sc 0.87348 0.62652 0.75000 1.00000
Sc9 Sc 0.85321 0.14679 0.58535 1.00000
Sc10 Sc 0.64679 0.35321 0.08535 1.00000
Sc11 Sc 0.35321 0.64679 0.91465 1.00000
Sc12 Sc 0.14679 0.85321 0.41465 1.00000
Sc13 Sc 0.91901 0.08099 0.81631 1.00000
Sc14 Sc 0.58099 0.41901 0.31631 1.00000
Sc15 Sc 0.41901 0.58099 0.68369 1.00000
Sc16 Sc 0.08099 0.91901 0.18369 1.00000
Sc17 Sc 0.73315 0.26685 0.85009 1.00000
Sc18 Sc 0.76685 0.23315 0.35009 1.00000
Sc19 Sc 0.23315 0.76685 0.64991 1.00000
Sc20 Sc 0.26685 0.73315 0.14991 1.00000
Sc21 Sc 0.85626 0.14374 0.04555 1.00000
Sc22 Sc 0.64374 0.35626 0.54555 1.00000
Sc23 Sc 0.35626 0.64374 0.45445 1.00000
Sc24 Sc 0.14374 0.85626 0.95445 1.00000
Si1 Si 0.50000 0.00000 0.00000 1.00000
Si2 Si 0.00000 0.50000 0.50000 1.00000
Si3 Si 0.50000 0.00000 0.50000 1.00000
Si4 Si 0.00000 0.50000 0.00000 1.00000
Si5 Si 0.56824 0.93176 0.75000 1.00000
Si6 Si 0.93176 0.56824 0.25000 1.00000
Si7 Si 0.43176 0.06824 0.25000 1.00000
Si8 Si 0.06824 0.43176 0.75000 1.00000
Si9 Si 0.53936 0.46064 0.65131 1.00000
Si10 Si 0.96064 0.03936 0.15131 1.00000
Si11 Si 0.03936 0.96064 0.84869 1.00000
Si12 Si 0.46064 0.53936 0.34869 1.00000
