Ho13Os3I16
Alexandria ALEXAlex-ID: agm008408740 · Space group: Pnnm (#58)
Basic Information
Formula
Ho13Os3I16
Alex-ID
agm008408740
Elements
3
Sites
64
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
2,634.30
ų
Cell a
9.6708
Å
Cell b
12.1311
Å
Cell c
22.4543
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ho13Os3I16
Ho
26.00 · 40.6%
Os
6.00 · 9.4%
I
32.00 · 50.0%
Energy & Stability
Energy above hull
0.0103
eV/atom
Formation energy
-1.0808
eV/atom
Corrected total energy
-305.1953
eV
Raw total energy
-305.1953
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.9144
Total magnetisation
-0.0012
μB
Additional Information
Prototype ID
A3B13C16_2_spg58
Decomposition
Ho20Os5I24 Ho HoI3
Computed at
2024-12-06 08:07:09.870135
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: agm008408740).
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 agm008408740
data_agm008408740
_cell_length_a 9.67082
_cell_length_b 12.13114
_cell_length_c 22.45435
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2634.30133
_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
Ho1 Ho 0.82172 0.59553 0.40503 1.00000
Ho2 Ho 0.82172 0.40447 0.59497 1.00000
Ho3 Ho 0.67828 0.09553 0.09497 1.00000
Ho4 Ho 0.67828 0.90447 0.90503 1.00000
Ho5 Ho 0.17828 0.40447 0.59497 1.00000
Ho6 Ho 0.17828 0.59553 0.40503 1.00000
Ho7 Ho 0.32172 0.90447 0.90503 1.00000
Ho8 Ho 0.32172 0.09553 0.09497 1.00000
Ho9 Ho 0.82046 0.33068 0.44770 1.00000
Ho10 Ho 0.82046 0.66932 0.55230 1.00000
Ho11 Ho 0.67954 0.83068 0.05230 1.00000
Ho12 Ho 0.67954 0.16932 0.94770 1.00000
Ho13 Ho 0.17954 0.66932 0.55230 1.00000
Ho14 Ho 0.17954 0.33068 0.44770 1.00000
Ho15 Ho 0.32046 0.16932 0.94770 1.00000
Ho16 Ho 0.32046 0.83068 0.05230 1.00000
Ho17 Ho 0.50000 0.31083 0.52775 1.00000
Ho18 Ho 0.50000 0.68917 0.47225 1.00000
Ho19 Ho 0.00000 0.81083 0.97225 1.00000
Ho20 Ho 0.00000 0.18917 0.02775 1.00000
Ho21 Ho 0.50000 0.44701 0.39457 1.00000
Ho22 Ho 0.50000 0.55299 0.60543 1.00000
Ho23 Ho 0.00000 0.94701 0.10543 1.00000
Ho24 Ho 0.00000 0.05299 0.89457 1.00000
Ho25 Ho 0.00000 0.00000 0.50000 1.00000
Ho26 Ho 0.50000 0.50000 0.00000 1.00000
Os1 Os 0.66215 0.50000 0.50000 1.00000
Os2 Os 0.83785 0.00000 0.00000 1.00000
Os3 Os 0.33785 0.50000 0.50000 1.00000
Os4 Os 0.16215 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 0.13326 0.38675 1.00000
I2 I 0.00000 0.86674 0.61325 1.00000
I3 I 0.50000 0.63326 0.11325 1.00000
I4 I 0.50000 0.36674 0.88675 1.00000
I5 I 0.77077 0.40247 0.31471 1.00000
I6 I 0.77077 0.59753 0.68529 1.00000
I7 I 0.72923 0.90247 0.18529 1.00000
I8 I 0.72923 0.09753 0.81471 1.00000
I9 I 0.22923 0.59753 0.68529 1.00000
I10 I 0.22923 0.40247 0.31471 1.00000
I11 I 0.27077 0.09753 0.81471 1.00000
I12 I 0.27077 0.90247 0.18529 1.00000
I13 I 0.77365 0.14575 0.55246 1.00000
I14 I 0.77365 0.85425 0.44754 1.00000
I15 I 0.72635 0.64575 0.94754 1.00000
I16 I 0.72635 0.35425 0.05246 1.00000
I17 I 0.22635 0.85425 0.44754 1.00000
I18 I 0.22635 0.14575 0.55246 1.00000
I19 I 0.27365 0.35425 0.05246 1.00000
I20 I 0.27365 0.64575 0.94754 1.00000
I21 I 0.00000 0.70640 0.30750 1.00000
I22 I 0.00000 0.29360 0.69250 1.00000
I23 I 0.50000 0.20640 0.19250 1.00000
I24 I 0.50000 0.79360 0.80750 1.00000
I25 I 0.50000 0.18763 0.40650 1.00000
I26 I 0.50000 0.81237 0.59350 1.00000
I27 I 0.00000 0.68763 0.09350 1.00000
I28 I 0.00000 0.31237 0.90650 1.00000
I29 I 0.50000 0.31812 0.66587 1.00000
I30 I 0.50000 0.68188 0.33413 1.00000
I31 I 0.00000 0.81812 0.83413 1.00000
I32 I 0.00000 0.18188 0.16587 1.00000
