Dy20Fe5I24
Alexandria ALEXAlex-ID: agm008606880 · Space group: P-1 (#2)
Basic Information
Formula
Dy20Fe5I24
Alex-ID
agm008606880
Elements
3
Sites
49
Space group
P-1 (#2)
Crystal system
triclinic
Volume
2,048.69
ų
Cell a
12.5194
Å
Cell b
13.2053
Å
Cell c
14.7461
Å
α angle
100.87
°
β angle
108.36
°
γ angle
110.11
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Dy20Fe5I24
Dy
20.00 · 40.8%
Fe
5.00 · 10.2%
I
24.00 · 49.0%
Energy & Stability
Energy above hull
0.0180
eV/atom
Formation energy
-0.9657
eV/atom
Corrected total energy
-218.9106
eV
Raw total energy
-218.9107
eV
Electronic Structure
Indirect band gap
0.0646
eV
Direct band gap
0.0646
eV
DOS at Fermi level
14.8674
Total magnetisation
-0.0013
μB
Additional Information
Prototype ID
A5B20C24_0_spg2
Decomposition
Dy12Fe2I17 Dy2Fe2I Dy
Computed at
2024-10-16 13:13:57.467126
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: agm008606880).
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 agm008606880
data_agm008606880
_cell_length_a 12.51942
_cell_length_b 13.20533
_cell_length_c 14.74612
_cell_angle_alpha 100.87005
_cell_angle_beta 108.35741
_cell_angle_gamma 110.10912
_cell_volume 2048.68775
_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 0.50058 0.02688 0.70253 1.00000
Dy2 Dy 0.49942 0.97312 0.29747 1.00000
Dy3 Dy 0.73112 0.00315 0.64032 1.00000
Dy4 Dy 0.26888 0.99685 0.35968 1.00000
Dy5 Dy 0.81379 0.17309 0.89332 1.00000
Dy6 Dy 0.18621 0.82691 0.10668 1.00000
Dy7 Dy 0.48980 0.21818 0.57996 1.00000
Dy8 Dy 0.51020 0.78182 0.42004 1.00000
Dy9 Dy 0.71962 0.19397 0.51737 1.00000
Dy10 Dy 0.28038 0.80603 0.48263 1.00000
Dy11 Dy 0.80026 0.44211 0.72052 1.00000
Dy12 Dy 0.19974 0.55789 0.27948 1.00000
Dy13 Dy 0.96770 0.29125 0.76253 1.00000
Dy14 Dy 0.03230 0.70875 0.23747 1.00000
Dy15 Dy 0.64598 0.32349 0.85069 1.00000
Dy16 Dy 0.35402 0.67651 0.14931 1.00000
Dy17 Dy 0.11218 0.58569 0.90572 1.00000
Dy18 Dy 0.88782 0.41431 0.09428 1.00000
Dy19 Dy 0.87979 0.60779 0.97031 1.00000
Dy20 Dy 0.12021 0.39221 0.02969 1.00000
Fe1 Fe 0.50000 0.00000 0.50000 1.00000
Fe2 Fe 0.71005 0.21066 0.71007 1.00000
Fe3 Fe 0.28995 0.78934 0.28993 1.00000
Fe4 Fe 0.90798 0.40839 0.90791 1.00000
Fe5 Fe 0.09202 0.59161 0.09209 1.00000
I1 I 0.27178 0.82690 0.69304 1.00000
I2 I 0.72822 0.17310 0.30696 1.00000
I3 I 0.74982 0.77776 0.56222 1.00000
I4 I 0.25018 0.22224 0.43778 1.00000
I5 I 0.65712 0.90196 0.80074 1.00000
I6 I 0.34288 0.09804 0.19926 1.00000
I7 I 0.35218 0.17442 0.72422 1.00000
I8 I 0.64782 0.82558 0.27578 1.00000
I9 I 0.93619 0.11617 0.56442 1.00000
I10 I 0.06381 0.88383 0.43558 1.00000
I11 I 0.63183 0.38694 0.48817 1.00000
I12 I 0.36817 0.61306 0.51183 1.00000
I13 I 0.03758 0.12738 0.87408 1.00000
I14 I 0.96242 0.87262 0.12592 1.00000
I15 I 0.61997 0.16882 0.98704 1.00000
I16 I 0.38003 0.83118 0.01296 1.00000
I17 I 0.00973 0.25273 0.15430 1.00000
I18 I 0.99027 0.74727 0.84570 1.00000
I19 I 0.29464 0.47005 0.91836 1.00000
I20 I 0.70536 0.52995 0.08164 1.00000
I21 I 0.01957 0.47276 0.65285 1.00000
I22 I 0.98043 0.52724 0.34715 1.00000
I23 I 0.60511 0.51588 0.76784 1.00000
I24 I 0.39489 0.48412 0.23216 1.00000
