Y(IO3)3
Alexandria ALEXAlex-ID: agm006227908 · Space group: P2_1/c (#14)
Basic Information
Formula
Y(IO3)3
Alex-ID
agm006227908
Elements
3
Sites
52
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
837.19
ų
Cell a
8.6535
Å
Cell b
7.2434
Å
Cell c
13.5410
Å
α angle
80.53
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Y(IO3)3
Y
4.00 · 7.7%
I
12.00 · 23.1%
O
36.00 · 69.2%
Energy & Stability
Energy above hull
0.0127
eV/atom
Formation energy
-1.4623
eV/atom
Corrected total energy
-298.9898
eV
Raw total energy
-273.7073
eV
Electronic Structure
Indirect band gap
3.4857
eV
Direct band gap
3.5385
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C9_25_spg14
Decomposition
Y(IO3)3
Computed at
2024-10-21 15:19:08
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: agm006227908).
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 agm006227908
data_agm006227908
_cell_length_a 8.65349
_cell_length_b 7.24341
_cell_length_c 13.54097
_cell_angle_alpha 80.52811
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 837.18674
_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
Y1 Y 0.23753 0.16916 0.85570 1.00000
Y2 Y 0.73753 0.83084 0.64430 1.00000
Y3 Y 0.26247 0.16916 0.35570 1.00000
Y4 Y 0.76247 0.83084 0.14430 1.00000
I1 I 0.55230 0.33477 0.14658 1.00000
I2 I 0.53075 0.73980 0.38627 1.00000
I3 I 0.96925 0.73980 0.88627 1.00000
I4 I 0.05230 0.66523 0.35342 1.00000
I5 I 0.03075 0.26020 0.11373 1.00000
I6 I 0.80273 0.16675 0.38953 1.00000
I7 I 0.30273 0.83325 0.11047 1.00000
I8 I 0.44770 0.66523 0.85342 1.00000
I9 I 0.46925 0.26020 0.61373 1.00000
I10 I 0.94770 0.33477 0.64658 1.00000
I11 I 0.69727 0.16675 0.88953 1.00000
I12 I 0.19727 0.83325 0.61047 1.00000
O1 O 0.52469 0.66066 0.72772 1.00000
O2 O 0.58677 0.68232 0.51702 1.00000
O3 O 0.70338 0.15542 0.17739 1.00000
O4 O 0.84467 0.36732 0.45130 1.00000
O5 O 0.79662 0.15542 0.67739 1.00000
O6 O 0.68002 0.53378 0.14289 1.00000
O7 O 0.01698 0.85199 0.67957 1.00000
O8 O 0.47531 0.33934 0.27228 1.00000
O9 O 0.41323 0.31768 0.48298 1.00000
O10 O 0.51698 0.14801 0.82043 1.00000
O11 O 0.91323 0.68232 0.01702 1.00000
O12 O 0.83205 0.97366 0.49274 1.00000
O13 O 0.28109 0.21678 0.67811 1.00000
O14 O 0.97972 0.01521 0.11451 1.00000
O15 O 0.97531 0.66066 0.22772 1.00000
O16 O 0.02028 0.98479 0.88549 1.00000
O17 O 0.08677 0.31768 0.98298 1.00000
O18 O 0.81998 0.53378 0.64289 1.00000
O19 O 0.78109 0.78322 0.82189 1.00000
O20 O 0.52028 0.01521 0.61451 1.00000
O21 O 0.20338 0.84458 0.32261 1.00000
O22 O 0.98302 0.14801 0.32043 1.00000
O23 O 0.29662 0.84458 0.82261 1.00000
O24 O 0.33205 0.02634 0.00726 1.00000
O25 O 0.47972 0.98479 0.38549 1.00000
O26 O 0.71891 0.78322 0.32189 1.00000
O27 O 0.02469 0.33934 0.77228 1.00000
O28 O 0.48302 0.85199 0.17957 1.00000
O29 O 0.66795 0.97366 0.99274 1.00000
O30 O 0.31998 0.46622 0.85711 1.00000
O31 O 0.65533 0.36732 0.95130 1.00000
O32 O 0.18002 0.46622 0.35711 1.00000
O33 O 0.16795 0.02634 0.50726 1.00000
O34 O 0.34467 0.63268 0.04870 1.00000
O35 O 0.21891 0.21678 0.17811 1.00000
O36 O 0.15533 0.63268 0.54870 1.00000
