Tb20Os5I24
Alexandria ALEXAlex-ID: agm008606722 · Space group: P-1 (#2)
Basic Information
Formula
Tb20Os5I24
Alex-ID
agm008606722
Elements
3
Sites
49
Space group
P-1 (#2)
Crystal system
triclinic
Volume
2,100.85
ų
Cell a
12.6127
Å
Cell b
13.2256
Å
Cell c
14.8591
Å
α angle
99.93
°
β angle
108.43
°
γ angle
109.82
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Tb20Os5I24
Tb
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
-1.0795
eV/atom
Corrected total energy
-238.8913
eV
Raw total energy
-238.8913
eV
Electronic Structure
Indirect band gap
0.0692
eV
Direct band gap
0.0695
eV
DOS at Fermi level
16.9554
Total magnetisation
0.0004
μB
Additional Information
Prototype ID
A5B20C24_0_spg2
Decomposition
Tb20Os5I24
Computed at
2024-09-04 19:11:04.211970
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: agm008606722).
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 agm008606722
data_agm008606722
_cell_length_a 12.61266
_cell_length_b 13.22557
_cell_length_c 14.85911
_cell_angle_alpha 99.92723
_cell_angle_beta 108.43070
_cell_angle_gamma 109.82031
_cell_volume 2100.84773
_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
Tb1 Tb 0.49915 0.02409 0.70460 1.00000
Tb2 Tb 0.50085 0.97591 0.29540 1.00000
Tb3 Tb 0.73203 0.00062 0.64049 1.00000
Tb4 Tb 0.26797 0.99938 0.35951 1.00000
Tb5 Tb 0.81470 0.16822 0.89587 1.00000
Tb6 Tb 0.18530 0.83178 0.10413 1.00000
Tb7 Tb 0.48797 0.21908 0.57825 1.00000
Tb8 Tb 0.51203 0.78092 0.42175 1.00000
Tb9 Tb 0.72115 0.19594 0.51493 1.00000
Tb10 Tb 0.27885 0.80406 0.48507 1.00000
Tb11 Tb 0.79923 0.44565 0.71714 1.00000
Tb12 Tb 0.20077 0.55435 0.28286 1.00000
Tb13 Tb 0.97190 0.29025 0.76133 1.00000
Tb14 Tb 0.02810 0.70975 0.23867 1.00000
Tb15 Tb 0.64151 0.32313 0.85107 1.00000
Tb16 Tb 0.35849 0.67687 0.14893 1.00000
Tb17 Tb 0.11290 0.58755 0.90444 1.00000
Tb18 Tb 0.88710 0.41245 0.09556 1.00000
Tb19 Tb 0.87693 0.61033 0.96872 1.00000
Tb20 Tb 0.12307 0.38967 0.03128 1.00000
Os1 Os 0.50000 0.00000 0.50000 1.00000
Os2 Os 0.71012 0.21009 0.70974 1.00000
Os3 Os 0.28988 0.78991 0.29026 1.00000
Os4 Os 0.90529 0.40537 0.90496 1.00000
Os5 Os 0.09471 0.59463 0.09504 1.00000
I1 I 0.27190 0.82407 0.69535 1.00000
I2 I 0.72810 0.17593 0.30465 1.00000
I3 I 0.75104 0.77535 0.56332 1.00000
I4 I 0.24896 0.22465 0.43668 1.00000
I5 I 0.65785 0.89807 0.80128 1.00000
I6 I 0.34215 0.10193 0.19872 1.00000
I7 I 0.35061 0.17292 0.72276 1.00000
I8 I 0.64939 0.82708 0.27724 1.00000
I9 I 0.93569 0.11482 0.56342 1.00000
I10 I 0.06431 0.88518 0.43658 1.00000
I11 I 0.62994 0.38800 0.48514 1.00000
I12 I 0.37006 0.61200 0.51486 1.00000
I13 I 0.04001 0.12582 0.87631 1.00000
I14 I 0.95999 0.87418 0.12369 1.00000
I15 I 0.61933 0.16514 0.98676 1.00000
I16 I 0.38067 0.83486 0.01324 1.00000
I17 I 0.01032 0.24991 0.15576 1.00000
I18 I 0.98968 0.75009 0.84424 1.00000
I19 I 0.29621 0.47130 0.91956 1.00000
I20 I 0.70379 0.52870 0.08044 1.00000
I21 I 0.01878 0.47349 0.65096 1.00000
I22 I 0.98122 0.52651 0.34904 1.00000
I23 I 0.60338 0.51687 0.76555 1.00000
I24 I 0.39662 0.48313 0.23445 1.00000
