DyIO9
Alexandria ALEXAlex-ID: agm005227570 · Space group: P2_1/c (#14)
Basic Information
Formula
DyIO9
Alex-ID
agm005227570
Elements
3
Sites
44
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
704.69
ų
Cell a
8.4109
Å
Cell b
7.5099
Å
Cell c
11.4678
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.38
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
DyIO9
Dy
4.00 · 9.1%
I
4.00 · 9.1%
O
36.00 · 81.8%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.2910
eV/atom
Corrected total energy
-259.9164
eV
Raw total energy
-234.6339
eV
Electronic Structure
Indirect band gap
0.3387
eV
Direct band gap
0.3387
eV
DOS at Fermi level
0.6413
Total magnetisation
12.0346
μB
Additional Information
Prototype ID
ABC9_84_spg14
Decomposition
DyIO9
Computed at
2024-10-09 14:10:53
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: agm005227570).
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 agm005227570
data_agm005227570
_cell_length_a 8.41093
_cell_length_b 7.50994
_cell_length_c 11.46777
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.38462
_cell_volume 704.69265
_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 0.97292 0.82409 0.39306 1.00000
Dy2 Dy 0.02708 0.17591 0.60694 1.00000
Dy3 Dy 0.52708 0.67591 0.89306 1.00000
Dy4 Dy 0.47292 0.32409 0.10694 1.00000
I1 I 0.68912 0.80748 0.19488 1.00000
I2 I 0.31088 0.19252 0.80512 1.00000
I3 I 0.81088 0.69252 0.69488 1.00000
I4 I 0.18912 0.30748 0.30512 1.00000
O1 O 0.61465 0.61115 0.06528 1.00000
O2 O 0.38535 0.38885 0.93472 1.00000
O3 O 0.88535 0.88885 0.56528 1.00000
O4 O 0.11465 0.11115 0.43472 1.00000
O5 O 0.66551 0.51011 0.78398 1.00000
O6 O 0.33449 0.48989 0.21602 1.00000
O7 O 0.83449 0.98989 0.28398 1.00000
O8 O 0.16551 0.01011 0.71602 1.00000
O9 O 0.27867 0.81280 0.34049 1.00000
O10 O 0.72133 0.18720 0.65951 1.00000
O11 O 0.22133 0.68720 0.84049 1.00000
O12 O 0.77867 0.31280 0.15951 1.00000
O13 O 0.75061 0.63521 0.28897 1.00000
O14 O 0.24939 0.36479 0.71103 1.00000
O15 O 0.74939 0.86479 0.78897 1.00000
O16 O 0.25061 0.13521 0.21103 1.00000
O17 O 0.11583 0.63550 0.52260 1.00000
O18 O 0.88417 0.36450 0.47740 1.00000
O19 O 0.38417 0.86450 0.02260 1.00000
O20 O 0.61583 0.13550 0.97740 1.00000
O21 O 0.46441 0.71170 0.66863 1.00000
O22 O 0.53559 0.28830 0.33137 1.00000
O23 O 0.03559 0.78830 0.16863 1.00000
O24 O 0.96441 0.21170 0.83137 1.00000
O25 O 0.08385 0.63364 0.88432 1.00000
O26 O 0.91615 0.36636 0.11568 1.00000
O27 O 0.41615 0.86636 0.38432 1.00000
O28 O 0.58385 0.13364 0.61568 1.00000
O29 O 0.85740 0.52612 0.49816 1.00000
O30 O 0.14260 0.47388 0.50184 1.00000
O31 O 0.64260 0.97388 0.99816 1.00000
O32 O 0.35740 0.02612 0.00184 1.00000
O33 O 0.93027 0.80541 0.09159 1.00000
O34 O 0.06973 0.19459 0.90841 1.00000
O35 O 0.56973 0.69459 0.59159 1.00000
O36 O 0.43027 0.30541 0.40841 1.00000
