ScAg22
Alexandria ALEXAlex-ID: agm006232170 · Space group: Fd-3m (#227)
Basic Information
Formula
ScAg22
Alex-ID
agm006232170
Elements
2
Sites
46
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
868.30
ų
Cell a
10.7085
Å
Cell b
10.7085
Å
Cell c
10.7085
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
ScAg22
Ag
44.00 · 95.7%
Sc
2.00 · 4.3%
Energy & Stability
Energy above hull
0.1240
eV/atom
Formation energy
0.0834
eV/atom
Corrected total energy
-134.2814
eV
Raw total energy
-134.2814
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.1288
Total magnetisation
0.0003
μB
Additional Information
Prototype ID
AB22_0_spg227
Decomposition
ScAg4 Ag
Computed at
2023-11-03 11:08:05
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: agm006232170).
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 agm006232170
data_agm006232170
_cell_length_a 10.70848
_cell_length_b 10.70848
_cell_length_c 10.70848
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 868.29785
_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
Ag1 Ag 0.32078 0.55844 0.80000 1.00000
Ag2 Ag 0.32078 0.30000 0.05844 1.00000
Ag3 Ag 0.05844 0.82078 0.32078 1.00000
Ag4 Ag 0.80000 0.82078 0.32078 1.00000
Ag5 Ag 0.32078 0.55844 0.32078 1.00000
Ag6 Ag 0.32078 0.30000 0.32078 1.00000
Ag7 Ag 0.80000 0.82078 0.05844 1.00000
Ag8 Ag 0.05844 0.82078 0.80000 1.00000
Ag9 Ag 0.80000 0.55844 0.32078 1.00000
Ag10 Ag 0.05844 0.30000 0.32078 1.00000
Ag11 Ag 0.32078 0.82078 0.80000 1.00000
Ag12 Ag 0.32078 0.82078 0.05844 1.00000
Ag13 Ag 0.67922 0.70000 0.94156 1.00000
Ag14 Ag 0.67922 0.44156 0.20000 1.00000
Ag15 Ag 0.94156 0.17922 0.67922 1.00000
Ag16 Ag 0.20000 0.17922 0.67922 1.00000
Ag17 Ag 0.67922 0.17922 0.94156 1.00000
Ag18 Ag 0.67922 0.17922 0.20000 1.00000
Ag19 Ag 0.20000 0.44156 0.67922 1.00000
Ag20 Ag 0.94156 0.70000 0.67922 1.00000
Ag21 Ag 0.20000 0.17922 0.94156 1.00000
Ag22 Ag 0.94156 0.17922 0.20000 1.00000
Ag23 Ag 0.67922 0.70000 0.67922 1.00000
Ag24 Ag 0.67922 0.44156 0.67922 1.00000
Ag25 Ag 0.48694 0.26306 0.48694 1.00000
Ag26 Ag 0.76306 0.98694 0.76306 1.00000
Ag27 Ag 0.76306 0.26306 0.48694 1.00000
Ag28 Ag 0.48694 0.98694 0.76306 1.00000
Ag29 Ag 0.48694 0.26306 0.76306 1.00000
Ag30 Ag 0.76306 0.98694 0.48694 1.00000
Ag31 Ag 0.51306 0.01306 0.23694 1.00000
Ag32 Ag 0.23694 0.73694 0.51306 1.00000
Ag33 Ag 0.23694 0.01306 0.23694 1.00000
Ag34 Ag 0.51306 0.73694 0.51306 1.00000
Ag35 Ag 0.51306 0.73694 0.23694 1.00000
Ag36 Ag 0.23694 0.01306 0.51306 1.00000
Ag37 Ag 0.00000 0.00000 0.00000 1.00000
Ag38 Ag 0.00000 0.50000 0.50000 1.00000
Ag39 Ag 0.50000 0.50000 0.00000 1.00000
Ag40 Ag 0.00000 0.50000 0.00000 1.00000
Ag41 Ag 0.50000 0.50000 0.50000 1.00000
Ag42 Ag 0.50000 0.00000 0.00000 1.00000
Ag43 Ag 0.00000 0.00000 0.50000 1.00000
Ag44 Ag 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
