Dy(FeSn)6
Alexandria ALEXAlex-ID: agm006223992 · Space group: Cmmm (#65)
Basic Information
Formula
Dy(FeSn)6
Alex-ID
agm006223992
Elements
3
Sites
65
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
1,135.59
ų
Cell a
23.5604
Å
Cell b
23.5604
Å
Cell c
8.9540
Å
α angle
90.00
°
β angle
90.00
°
γ angle
166.79
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Dy(FeSn)6
Dy
5.00 · 7.7%
Fe
30.00 · 46.2%
Sn
30.00 · 46.2%
Energy & Stability
Energy above hull
0.0286
eV/atom
Formation energy
-0.1115
eV/atom
Corrected total energy
-404.2310
eV
Raw total energy
-404.2310
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
40.3196
Total magnetisation
64.9291
μB
Additional Information
Prototype ID
AB6C6_27_spg65
Decomposition
FeSn DySn3 Fe
Computed at
2024-11-09 15:39:41
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: agm006223992).
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 agm006223992
data_agm006223992
_cell_length_a 23.56038
_cell_length_b 23.56038
_cell_length_c 8.95404
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 166.79266
_cell_volume 1135.59415
_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
Dy1 Dy 0.39851 0.60149 0.50000 1.00000
Dy2 Dy 0.60149 0.39851 0.50000 1.00000
Dy3 Dy 0.19879 0.80121 0.00000 1.00000
Dy4 Dy 0.80121 0.19879 0.00000 1.00000
Dy5 Dy 0.00000 0.00000 0.50000 1.00000
Fe1 Fe 0.40015 0.10021 0.75009 1.00000
Fe2 Fe 0.70004 0.29996 0.24695 1.00000
Fe3 Fe 0.59985 0.89979 0.24991 1.00000
Fe4 Fe 0.70004 0.29996 0.75305 1.00000
Fe5 Fe 0.50000 0.00000 0.75347 1.00000
Fe6 Fe 0.89979 0.59985 0.24991 1.00000
Fe7 Fe 0.59985 0.89979 0.75009 1.00000
Fe8 Fe 0.80046 0.70061 0.74669 1.00000
Fe9 Fe 0.29939 0.19954 0.74669 1.00000
Fe10 Fe 0.70061 0.80046 0.25331 1.00000
Fe11 Fe 0.29996 0.70004 0.75305 1.00000
Fe12 Fe 0.19954 0.29939 0.74669 1.00000
Fe13 Fe 0.10002 0.89998 0.74744 1.00000
Fe14 Fe 0.10002 0.89998 0.25256 1.00000
Fe15 Fe 0.50000 0.50000 0.25387 1.00000
Fe16 Fe 0.80046 0.70061 0.25331 1.00000
Fe17 Fe 0.00000 0.50000 0.24653 1.00000
Fe18 Fe 0.00000 0.50000 0.75347 1.00000
Fe19 Fe 0.89979 0.59985 0.75009 1.00000
Fe20 Fe 0.40015 0.10021 0.24991 1.00000
Fe21 Fe 0.70061 0.80046 0.74669 1.00000
Fe22 Fe 0.89998 0.10002 0.74744 1.00000
Fe23 Fe 0.89998 0.10002 0.25256 1.00000
Fe24 Fe 0.19954 0.29939 0.25331 1.00000
Fe25 Fe 0.10021 0.40015 0.75009 1.00000
Fe26 Fe 0.29939 0.19954 0.25331 1.00000
Fe27 Fe 0.50000 0.00000 0.24653 1.00000
Fe28 Fe 0.29996 0.70004 0.24695 1.00000
Fe29 Fe 0.50000 0.50000 0.74613 1.00000
Fe30 Fe 0.10021 0.40015 0.24991 1.00000
Sn1 Sn 0.06602 0.93398 0.00000 1.00000
Sn2 Sn 0.79981 0.20019 0.66294 1.00000
Sn3 Sn 0.06733 0.93267 0.50000 1.00000
Sn4 Sn 0.33419 0.66581 0.00000 1.00000
Sn5 Sn 0.13189 0.86811 0.00000 1.00000
Sn6 Sn 0.66822 0.33178 0.50000 1.00000
Sn7 Sn 0.66581 0.33419 0.00000 1.00000
Sn8 Sn 0.53322 0.46678 0.00000 1.00000
Sn9 Sn 0.93267 0.06733 0.50000 1.00000
Sn10 Sn 0.40034 0.59966 0.83731 1.00000
Sn11 Sn 0.59966 0.40034 0.83731 1.00000
Sn12 Sn 0.33178 0.66822 0.50000 1.00000
Sn13 Sn 0.20019 0.79981 0.66294 1.00000
Sn14 Sn 0.20019 0.79981 0.33706 1.00000
Sn15 Sn 0.40034 0.59966 0.16269 1.00000
Sn16 Sn 0.26688 0.73312 0.00000 1.00000
Sn17 Sn 0.93398 0.06602 0.00000 1.00000
Sn18 Sn 0.73388 0.26612 0.50000 1.00000
Sn19 Sn 0.86565 0.13435 0.50000 1.00000
Sn20 Sn 0.13435 0.86565 0.50000 1.00000
Sn21 Sn 0.00000 0.00000 0.83710 1.00000
Sn22 Sn 0.79981 0.20019 0.33706 1.00000
Sn23 Sn 0.00000 0.00000 0.16290 1.00000
Sn24 Sn 0.73312 0.26688 0.00000 1.00000
Sn25 Sn 0.26612 0.73388 0.50000 1.00000
Sn26 Sn 0.59966 0.40034 0.16269 1.00000
Sn27 Sn 0.46678 0.53322 0.00000 1.00000
Sn28 Sn 0.53363 0.46637 0.50000 1.00000
Sn29 Sn 0.46637 0.53363 0.50000 1.00000
Sn30 Sn 0.86811 0.13189 0.00000 1.00000
