ScOs22
Alexandria ALEXAlex-ID: agm006229474 · Space group: Fd-3m (#227)
Basic Information
Formula
ScOs22
Alex-ID
agm006229474
Elements
2
Sites
46
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
696.24
ų
Cell a
9.9485
Å
Cell b
9.9485
Å
Cell c
9.9485
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
ScOs22
Os
44.00 · 95.7%
Sc
2.00 · 4.3%
Energy & Stability
Energy above hull
0.4022
eV/atom
Formation energy
0.3527
eV/atom
Corrected total energy
-490.5471
eV
Raw total energy
-490.5471
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
38.0354
Total magnetisation
-0.0004
μB
Additional Information
Prototype ID
AB22_0_spg227
Decomposition
ScOs2 Os
Computed at
2023-11-03 13:56:41
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: agm006229474).
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 agm006229474
data_agm006229474
_cell_length_a 9.94851
_cell_length_b 9.94851
_cell_length_c 9.94851
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 696.23999
_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
Os1 Os 0.32310 0.55601 0.79778 1.00000
Os2 Os 0.32310 0.29778 0.05601 1.00000
Os3 Os 0.05601 0.82310 0.32310 1.00000
Os4 Os 0.79778 0.82310 0.32310 1.00000
Os5 Os 0.32310 0.55601 0.32310 1.00000
Os6 Os 0.32310 0.29778 0.32310 1.00000
Os7 Os 0.79778 0.82310 0.05601 1.00000
Os8 Os 0.05601 0.82310 0.79778 1.00000
Os9 Os 0.79778 0.55601 0.32310 1.00000
Os10 Os 0.05601 0.29778 0.32310 1.00000
Os11 Os 0.32310 0.82310 0.79778 1.00000
Os12 Os 0.32310 0.82310 0.05601 1.00000
Os13 Os 0.67690 0.70222 0.94399 1.00000
Os14 Os 0.67690 0.44399 0.20222 1.00000
Os15 Os 0.94399 0.17690 0.67690 1.00000
Os16 Os 0.20222 0.17690 0.67690 1.00000
Os17 Os 0.67690 0.17690 0.94399 1.00000
Os18 Os 0.67690 0.17690 0.20222 1.00000
Os19 Os 0.20222 0.44399 0.67690 1.00000
Os20 Os 0.94399 0.70222 0.67690 1.00000
Os21 Os 0.20222 0.17690 0.94399 1.00000
Os22 Os 0.94399 0.17690 0.20222 1.00000
Os23 Os 0.67690 0.70222 0.67690 1.00000
Os24 Os 0.67690 0.44399 0.67690 1.00000
Os25 Os 0.48991 0.26009 0.48991 1.00000
Os26 Os 0.76009 0.98991 0.76009 1.00000
Os27 Os 0.76009 0.26009 0.48991 1.00000
Os28 Os 0.48991 0.98991 0.76009 1.00000
Os29 Os 0.48991 0.26009 0.76009 1.00000
Os30 Os 0.76009 0.98991 0.48991 1.00000
Os31 Os 0.51009 0.01009 0.23991 1.00000
Os32 Os 0.23991 0.73991 0.51009 1.00000
Os33 Os 0.23991 0.01009 0.23991 1.00000
Os34 Os 0.51009 0.73991 0.51009 1.00000
Os35 Os 0.51009 0.73991 0.23991 1.00000
Os36 Os 0.23991 0.01009 0.51009 1.00000
Os37 Os 0.00000 0.00000 0.00000 1.00000
Os38 Os 0.00000 0.50000 0.50000 1.00000
Os39 Os 0.50000 0.50000 0.00000 1.00000
Os40 Os 0.00000 0.50000 0.00000 1.00000
Os41 Os 0.50000 0.50000 0.50000 1.00000
Os42 Os 0.50000 0.00000 0.00000 1.00000
Os43 Os 0.00000 0.00000 0.50000 1.00000
Os44 Os 0.50000 0.00000 0.50000 1.00000
Sc1 Sc 0.12500 0.62500 0.12500 1.00000
Sc2 Sc 0.87500 0.37500 0.87500 1.00000
