Y13Os3I16
Alexandria ALEXAlex-ID: agm008404789 · Space group: Pnnm (#58)
Basic Information
Formula
Y13Os3I16
Alex-ID
agm008404789
Elements
3
Sites
64
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
2,619.76
ų
Cell a
9.7454
Å
Cell b
12.1188
Å
Cell c
22.1823
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Y13Os3I16
Y
26.00 · 40.6%
Os
6.00 · 9.4%
I
32.00 · 50.0%
Energy & Stability
Energy above hull
0.0073
eV/atom
Formation energy
-1.0821
eV/atom
Corrected total energy
-354.2792
eV
Raw total energy
-354.2792
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.6677
Total magnetisation
0.0009
μB
Additional Information
Prototype ID
A3B13C16_2_spg58
Decomposition
Y20Os5I24 Y YI2
Computed at
2024-11-05 07:29:45.958252
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: agm008404789).
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 agm008404789
data_agm008404789
_cell_length_a 9.74536
_cell_length_b 12.11876
_cell_length_c 22.18229
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2619.76411
_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 0.82160 0.59659 0.40314 1.00000
Y2 Y 0.82160 0.40341 0.59686 1.00000
Y3 Y 0.67840 0.09659 0.09686 1.00000
Y4 Y 0.67840 0.90341 0.90314 1.00000
Y5 Y 0.17840 0.40341 0.59686 1.00000
Y6 Y 0.17840 0.59659 0.40314 1.00000
Y7 Y 0.32160 0.90341 0.90314 1.00000
Y8 Y 0.32160 0.09659 0.09686 1.00000
Y9 Y 0.82032 0.32889 0.44639 1.00000
Y10 Y 0.82032 0.67111 0.55361 1.00000
Y11 Y 0.67968 0.82889 0.05361 1.00000
Y12 Y 0.67968 0.17111 0.94639 1.00000
Y13 Y 0.17968 0.67111 0.55361 1.00000
Y14 Y 0.17968 0.32889 0.44639 1.00000
Y15 Y 0.32032 0.17111 0.94639 1.00000
Y16 Y 0.32032 0.82889 0.05361 1.00000
Y17 Y 0.50000 0.30911 0.52825 1.00000
Y18 Y 0.50000 0.69089 0.47175 1.00000
Y19 Y 0.00000 0.80911 0.97175 1.00000
Y20 Y 0.00000 0.19089 0.02825 1.00000
Y21 Y 0.50000 0.44631 0.39182 1.00000
Y22 Y 0.50000 0.55369 0.60818 1.00000
Y23 Y 0.00000 0.94631 0.10818 1.00000
Y24 Y 0.00000 0.05369 0.89182 1.00000
Y25 Y 0.00000 0.00000 0.50000 1.00000
Y26 Y 0.50000 0.50000 0.00000 1.00000
Os1 Os 0.66205 0.50000 0.50000 1.00000
Os2 Os 0.83795 0.00000 0.00000 1.00000
Os3 Os 0.33795 0.50000 0.50000 1.00000
Os4 Os 0.16205 0.00000 0.00000 1.00000
Os5 Os 0.00000 0.50000 0.50000 1.00000
Os6 Os 0.50000 0.00000 0.00000 1.00000
I1 I 0.00000 0.13264 0.38408 1.00000
I2 I 0.00000 0.86736 0.61592 1.00000
I3 I 0.50000 0.63264 0.11592 1.00000
I4 I 0.50000 0.36736 0.88408 1.00000
I5 I 0.77028 0.40245 0.31149 1.00000
I6 I 0.77028 0.59755 0.68851 1.00000
I7 I 0.72972 0.90245 0.18851 1.00000
I8 I 0.72972 0.09755 0.81149 1.00000
I9 I 0.22972 0.59755 0.68851 1.00000
I10 I 0.22972 0.40245 0.31149 1.00000
I11 I 0.27028 0.09755 0.81149 1.00000
I12 I 0.27028 0.90245 0.18851 1.00000
I13 I 0.77139 0.14454 0.55341 1.00000
I14 I 0.77139 0.85546 0.44659 1.00000
I15 I 0.72861 0.64454 0.94659 1.00000
I16 I 0.72861 0.35546 0.05341 1.00000
I17 I 0.22861 0.85546 0.44659 1.00000
I18 I 0.22861 0.14454 0.55341 1.00000
I19 I 0.27139 0.35546 0.05341 1.00000
I20 I 0.27139 0.64454 0.94659 1.00000
I21 I 0.00000 0.70735 0.30446 1.00000
I22 I 0.00000 0.29265 0.69554 1.00000
I23 I 0.50000 0.20735 0.19554 1.00000
I24 I 0.50000 0.79265 0.80446 1.00000
I25 I 0.50000 0.18603 0.40479 1.00000
I26 I 0.50000 0.81397 0.59521 1.00000
I27 I 0.00000 0.68603 0.09521 1.00000
I28 I 0.00000 0.31397 0.90479 1.00000
I29 I 0.50000 0.31723 0.66869 1.00000
I30 I 0.50000 0.68277 0.33131 1.00000
I31 I 0.00000 0.81723 0.83131 1.00000
I32 I 0.00000 0.18277 0.16869 1.00000
