Dy21Fe8Sn7C12
Alexandria ALEXAlex-ID: agm019299348 · Space group: Fm-3m (#225)
Basic Information
Formula
Dy21Fe8Sn7C12
Alex-ID
agm019299348
Elements
4
Sites
48
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
950.08
ų
Cell a
11.0346
Å
Cell b
11.0346
Å
Cell c
11.0346
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Dy21Fe8Sn7C12
Dy
21.00 · 43.8%
Fe
8.00 · 16.7%
Sn
7.00 · 14.6%
C
12.00 · 25.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.5662
eV/atom
Corrected total energy
-330.2636
eV
Raw total energy
-330.2636
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.8854
Total magnetisation
-0.0001
μB
Additional Information
Prototype ID
A7B8C12D21_0_spg225
Decomposition
Dy21Fe8Sn7C12
Computed at
2024-11-09 14:22:31.631207
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: agm019299348).
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 agm019299348
data_agm019299348
_cell_length_a 11.03464
_cell_length_b 11.03464
_cell_length_c 11.03464
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 950.07926
_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 0.13619 0.13619 0.13619 1.00000
Dy2 Dy 0.86381 0.86381 0.40857 1.00000
Dy3 Dy 0.13619 0.13619 0.59143 1.00000
Dy4 Dy 0.16204 0.83796 0.50000 1.00000
Dy5 Dy 0.50000 0.83796 0.16204 1.00000
Dy6 Dy 0.50000 0.50000 0.16204 1.00000
Dy7 Dy 0.83796 0.50000 0.50000 1.00000
Dy8 Dy 0.86381 0.40857 0.86381 1.00000
Dy9 Dy 0.59143 0.13619 0.13619 1.00000
Dy10 Dy 0.50000 0.83796 0.50000 1.00000
Dy11 Dy 0.16204 0.50000 0.50000 1.00000
Dy12 Dy 0.50000 0.16204 0.50000 1.00000
Dy13 Dy 0.16204 0.50000 0.83796 1.00000
Dy14 Dy 0.13619 0.59143 0.13619 1.00000
Dy15 Dy 0.83796 0.50000 0.16204 1.00000
Dy16 Dy 0.50000 0.50000 0.83796 1.00000
Dy17 Dy 0.00000 0.00000 0.00000 1.00000
Dy18 Dy 0.83796 0.16204 0.50000 1.00000
Dy19 Dy 0.86381 0.86381 0.86381 1.00000
Dy20 Dy 0.50000 0.16204 0.83796 1.00000
Dy21 Dy 0.40857 0.86381 0.86381 1.00000
Fe1 Fe 0.69168 0.69168 0.69168 1.00000
Fe2 Fe 0.30832 0.30832 0.30832 1.00000
Fe3 Fe 0.30832 0.30832 0.07505 1.00000
Fe4 Fe 0.30832 0.07505 0.30832 1.00000
Fe5 Fe 0.92495 0.69168 0.69168 1.00000
Fe6 Fe 0.69168 0.92495 0.69168 1.00000
Fe7 Fe 0.69168 0.69168 0.92495 1.00000
Fe8 Fe 0.07505 0.30832 0.30832 1.00000
Sn1 Sn 0.79080 0.20920 0.20920 1.00000
Sn2 Sn 0.20920 0.20920 0.79080 1.00000
Sn3 Sn 0.20920 0.79080 0.79080 1.00000
Sn4 Sn 0.79080 0.79080 0.20920 1.00000
Sn5 Sn 0.50000 0.50000 0.50000 1.00000
Sn6 Sn 0.20920 0.79080 0.20920 1.00000
Sn7 Sn 0.79080 0.20920 0.79080 1.00000
C1 C 0.10483 0.10483 0.39517 1.00000
C2 C 0.60483 0.60483 0.89517 1.00000
C3 C 0.10483 0.39517 0.39517 1.00000
C4 C 0.89517 0.60483 0.89517 1.00000
C5 C 0.10483 0.39517 0.10483 1.00000
C6 C 0.89517 0.60483 0.60483 1.00000
C7 C 0.60483 0.89517 0.89517 1.00000
C8 C 0.39517 0.10483 0.39517 1.00000
C9 C 0.39517 0.10483 0.10483 1.00000
C10 C 0.39517 0.39517 0.10483 1.00000
C11 C 0.60483 0.89517 0.60483 1.00000
C12 C 0.89517 0.89517 0.60483 1.00000
