Dy13Re3I16
Alexandria ALEXAlex-ID: agm008408345 · Space group: Pnnm (#58)
Basic Information
Formula
Dy13Re3I16
Alex-ID
agm008408345
Elements
3
Sites
64
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
2,658.53
ų
Cell a
9.6304
Å
Cell b
12.2779
Å
Cell c
22.4840
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Dy13Re3I16
Dy
26.00 · 40.6%
Re
6.00 · 9.4%
I
32.00 · 50.0%
Energy & Stability
Energy above hull
0.0053
eV/atom
Formation energy
-0.9937
eV/atom
Corrected total energy
-307.5885
eV
Raw total energy
-307.5885
eV
Electronic Structure
Indirect band gap
0.0910
eV
Direct band gap
0.0927
eV
DOS at Fermi level
19.7020
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B13C16_2_spg58
Decomposition
Dy20Re5I24 Dy DyI3
Computed at
2025-01-05 09:04:16.970395
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: agm008408345).
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 agm008408345
data_agm008408345
_cell_length_a 9.63035
_cell_length_b 12.27794
_cell_length_c 22.48400
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2658.52686
_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 0.31955 0.09956 0.90244 1.00000
Dy2 Dy 0.31955 0.90044 0.09756 1.00000
Dy3 Dy 0.18045 0.59956 0.59756 1.00000
Dy4 Dy 0.18045 0.40044 0.40244 1.00000
Dy5 Dy 0.68045 0.90044 0.09756 1.00000
Dy6 Dy 0.68045 0.09956 0.90244 1.00000
Dy7 Dy 0.81955 0.40044 0.40244 1.00000
Dy8 Dy 0.81955 0.59956 0.59756 1.00000
Dy9 Dy 0.31945 0.82687 0.94562 1.00000
Dy10 Dy 0.31945 0.17313 0.05438 1.00000
Dy11 Dy 0.18055 0.32687 0.55438 1.00000
Dy12 Dy 0.18055 0.67313 0.44562 1.00000
Dy13 Dy 0.68055 0.17313 0.05438 1.00000
Dy14 Dy 0.68055 0.82687 0.94562 1.00000
Dy15 Dy 0.81945 0.67313 0.44562 1.00000
Dy16 Dy 0.81945 0.32687 0.55438 1.00000
Dy17 Dy 0.00000 0.81306 0.02701 1.00000
Dy18 Dy 0.00000 0.18694 0.97299 1.00000
Dy19 Dy 0.50000 0.31306 0.47299 1.00000
Dy20 Dy 0.50000 0.68694 0.52701 1.00000
Dy21 Dy 0.00000 0.94878 0.89561 1.00000
Dy22 Dy 0.00000 0.05122 0.10439 1.00000
Dy23 Dy 0.50000 0.44878 0.60439 1.00000
Dy24 Dy 0.50000 0.55122 0.39561 1.00000
Dy25 Dy 0.50000 0.50000 0.00000 1.00000
Dy26 Dy 0.00000 0.00000 0.50000 1.00000
Re1 Re 0.17493 0.00000 0.00000 1.00000
Re2 Re 0.32507 0.50000 0.50000 1.00000
Re3 Re 0.82507 0.00000 0.00000 1.00000
Re4 Re 0.67493 0.50000 0.50000 1.00000
Re5 Re 0.50000 0.00000 0.00000 1.00000
Re6 Re 0.00000 0.50000 0.50000 1.00000
I1 I 0.50000 0.62945 0.88536 1.00000
I2 I 0.50000 0.37055 0.11464 1.00000
I3 I 0.00000 0.12945 0.61464 1.00000
I4 I 0.00000 0.87055 0.38536 1.00000
I5 I 0.27242 0.90534 0.81366 1.00000
I6 I 0.27242 0.09466 0.18634 1.00000
I7 I 0.22758 0.40534 0.68634 1.00000
I8 I 0.22758 0.59466 0.31366 1.00000
I9 I 0.72758 0.09466 0.18634 1.00000
I10 I 0.72758 0.90534 0.81366 1.00000
I11 I 0.77242 0.59466 0.31366 1.00000
I12 I 0.77242 0.40534 0.68634 1.00000
I13 I 0.27206 0.64553 0.05164 1.00000
I14 I 0.27206 0.35447 0.94836 1.00000
I15 I 0.22794 0.14553 0.44836 1.00000
I16 I 0.22794 0.85447 0.55164 1.00000
I17 I 0.72794 0.35447 0.94836 1.00000
I18 I 0.72794 0.64553 0.05164 1.00000
I19 I 0.77206 0.85447 0.55164 1.00000
I20 I 0.77206 0.14553 0.44836 1.00000
I21 I 0.50000 0.21135 0.80581 1.00000
I22 I 0.50000 0.78865 0.19419 1.00000
I23 I 0.00000 0.71135 0.69419 1.00000
I24 I 0.00000 0.28865 0.30581 1.00000
I25 I 0.00000 0.69071 0.90481 1.00000
I26 I 0.00000 0.30929 0.09519 1.00000
I27 I 0.50000 0.19071 0.59519 1.00000
I28 I 0.50000 0.80929 0.40481 1.00000
I29 I 0.00000 0.81783 0.16619 1.00000
I30 I 0.00000 0.18217 0.83381 1.00000
I31 I 0.50000 0.31783 0.33381 1.00000
I32 I 0.50000 0.68217 0.66619 1.00000
