Lu20Os5I24
Alexandria ALEXAlex-ID: agm005231123 · Space group: P-1 (#2)
Basic Information
Formula
Lu20Os5I24
Alex-ID
agm005231123
Elements
3
Sites
49
Space group
P-1 (#2)
Crystal system
triclinic
Volume
2,014.26
ų
Cell a
12.4112
Å
Cell b
13.1385
Å
Cell c
14.7014
Å
α angle
101.08
°
β angle
108.48
°
γ angle
109.85
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Lu20Os5I24
Lu
20.00 · 40.8%
Os
5.00 · 10.2%
I
24.00 · 49.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.0829
eV/atom
Corrected total energy
-236.8354
eV
Raw total energy
-236.8354
eV
Electronic Structure
Indirect band gap
0.0569
eV
Direct band gap
0.0569
eV
DOS at Fermi level
12.0391
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A5B20C24_0_spg2
Decomposition
Lu20Os5I24
Computed at
2023-04-30 09:07:42.674354
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: agm005231123).
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 agm005231123
data_agm005231123
_cell_length_a 12.41119
_cell_length_b 13.13848
_cell_length_c 14.70144
_cell_angle_alpha 101.07950
_cell_angle_beta 108.47691
_cell_angle_gamma 109.84914
_cell_volume 2014.25766
_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
Lu1 Lu 0.50011 0.02764 0.70150 1.00000
Lu2 Lu 0.49989 0.97236 0.29850 1.00000
Lu3 Lu 0.72980 0.00425 0.63968 1.00000
Lu4 Lu 0.27020 0.99575 0.36032 1.00000
Lu5 Lu 0.81321 0.17296 0.89245 1.00000
Lu6 Lu 0.18679 0.82704 0.10755 1.00000
Lu7 Lu 0.48944 0.21600 0.57901 1.00000
Lu8 Lu 0.51056 0.78400 0.42099 1.00000
Lu9 Lu 0.71898 0.19289 0.51761 1.00000
Lu10 Lu 0.28102 0.80711 0.48239 1.00000
Lu11 Lu 0.79901 0.44106 0.71994 1.00000
Lu12 Lu 0.20099 0.55894 0.28006 1.00000
Lu13 Lu 0.96845 0.29041 0.76209 1.00000
Lu14 Lu 0.03155 0.70959 0.23791 1.00000
Lu15 Lu 0.64364 0.32371 0.84964 1.00000
Lu16 Lu 0.35636 0.67629 0.15036 1.00000
Lu17 Lu 0.11105 0.58403 0.90768 1.00000
Lu18 Lu 0.88895 0.41597 0.09232 1.00000
Lu19 Lu 0.87981 0.60780 0.97039 1.00000
Lu20 Lu 0.12019 0.39220 0.02961 1.00000
Os1 Os 0.50000 0.00000 0.50000 1.00000
Os2 Os 0.70840 0.20943 0.70848 1.00000
Os3 Os 0.29160 0.79057 0.29152 1.00000
Os4 Os 0.90426 0.40498 0.90421 1.00000
Os5 Os 0.09574 0.59502 0.09579 1.00000
I1 I 0.27358 0.83008 0.69023 1.00000
I2 I 0.72642 0.16992 0.30977 1.00000
I3 I 0.74876 0.78153 0.56260 1.00000
I4 I 0.25124 0.21847 0.43740 1.00000
I5 I 0.65968 0.90560 0.80251 1.00000
I6 I 0.34032 0.09440 0.19749 1.00000
I7 I 0.35303 0.17764 0.72489 1.00000
I8 I 0.64697 0.82236 0.27511 1.00000
I9 I 0.93893 0.11816 0.56719 1.00000
I10 I 0.06107 0.88184 0.43281 1.00000
I11 I 0.63304 0.38796 0.49060 1.00000
I12 I 0.36696 0.61204 0.50940 1.00000
I13 I 0.04116 0.13093 0.87702 1.00000
I14 I 0.95884 0.86907 0.12298 1.00000
I15 I 0.62208 0.17350 0.98843 1.00000
I16 I 0.37792 0.82650 0.01157 1.00000
I17 I 0.00802 0.25242 0.15172 1.00000
I18 I 0.99198 0.74758 0.84828 1.00000
I19 I 0.29431 0.46908 0.91911 1.00000
I20 I 0.70569 0.53092 0.08089 1.00000
I21 I 0.02272 0.47555 0.65748 1.00000
I22 I 0.97728 0.52445 0.34252 1.00000
I23 I 0.60847 0.51998 0.77130 1.00000
I24 I 0.39153 0.48002 0.22870 1.00000
