Sc11Pt9Au4
Alexandria ALEXAlex-ID: agm033582610 · Space group: C2/c (#15)
Basic Information
Formula
Sc11Pt9Au4
Alex-ID
agm033582610
Elements
3
Sites
48
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
886.17
ų
Cell a
8.1396
Å
Cell b
8.1396
Å
Cell c
15.7071
Å
α angle
85.05
°
β angle
94.95
°
γ angle
59.84
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sc11Pt9Au4
Sc
22.00 · 45.8%
Pt
18.00 · 37.5%
Au
8.00 · 16.7%
Energy & Stability
Energy above hull
0.0236
eV/atom
Formation energy
-1.0899
eV/atom
Corrected total energy
-327.4119
eV
Raw total energy
-327.4119
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
34.1228
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A4B9C11_2_spg15
Decomposition
ScPt ScAu2
Computed at
2025-02-26 04:11:26
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: agm033582610).
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 agm033582610
data_agm033582610
_cell_length_a 8.13957
_cell_length_b 8.13957
_cell_length_c 15.70709
_cell_angle_alpha 85.05016
_cell_angle_beta 94.94984
_cell_angle_gamma 59.83668
_cell_volume 886.16522
_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
Sc1 Sc 0.00000 0.50000 0.50000 1.00000
Sc2 Sc 0.50000 0.00000 0.00000 1.00000
Sc3 Sc 0.75170 0.75170 0.75000 1.00000
Sc4 Sc 0.24830 0.24830 0.25000 1.00000
Sc5 Sc 0.41782 0.41782 0.75000 1.00000
Sc6 Sc 0.58218 0.58218 0.25000 1.00000
Sc7 Sc 0.17062 0.65953 0.00030 1.00000
Sc8 Sc 0.65953 0.17062 0.49970 1.00000
Sc9 Sc 0.82938 0.34047 0.99970 1.00000
Sc10 Sc 0.34047 0.82938 0.50030 1.00000
Sc11 Sc 0.40046 0.76610 0.85677 1.00000
Sc12 Sc 0.76610 0.40046 0.64323 1.00000
Sc13 Sc 0.59954 0.23390 0.14323 1.00000
Sc14 Sc 0.23390 0.59954 0.35677 1.00000
Sc15 Sc 0.11915 0.33050 0.85793 1.00000
Sc16 Sc 0.33050 0.11915 0.64207 1.00000
Sc17 Sc 0.88085 0.66950 0.14207 1.00000
Sc18 Sc 0.66950 0.88085 0.35793 1.00000
Sc19 Sc 0.83988 0.04836 0.85522 1.00000
Sc20 Sc 0.04836 0.83988 0.64478 1.00000
Sc21 Sc 0.16012 0.95164 0.14478 1.00000
Sc22 Sc 0.95164 0.16012 0.35522 1.00000
Pt1 Pt 0.08724 0.08724 0.75000 1.00000
Pt2 Pt 0.91276 0.91276 0.25000 1.00000
Pt3 Pt 0.48328 0.06039 0.82079 1.00000
Pt4 Pt 0.06039 0.48328 0.67921 1.00000
Pt5 Pt 0.51672 0.93961 0.17921 1.00000
Pt6 Pt 0.93961 0.51672 0.32079 1.00000
Pt7 Pt 0.11134 0.67623 0.82352 1.00000
Pt8 Pt 0.67623 0.11134 0.67648 1.00000
Pt9 Pt 0.88866 0.32377 0.17648 1.00000
Pt10 Pt 0.32377 0.88866 0.32352 1.00000
Pt11 Pt 0.72975 0.44104 0.82248 1.00000
Pt12 Pt 0.44104 0.72975 0.67752 1.00000
Pt13 Pt 0.27025 0.55896 0.17752 1.00000
Pt14 Pt 0.55896 0.27025 0.32248 1.00000
Pt15 Pt 0.98899 0.84262 0.46597 1.00000
Pt16 Pt 0.84262 0.98899 0.03403 1.00000
Pt17 Pt 0.01101 0.15738 0.53403 1.00000
Pt18 Pt 0.15738 0.01101 0.96597 1.00000
Au1 Au 0.31005 0.18684 0.43753 1.00000
Au2 Au 0.18684 0.31005 0.06247 1.00000
Au3 Au 0.68995 0.81316 0.56247 1.00000
Au4 Au 0.81316 0.68995 0.93753 1.00000
Au5 Au 0.35093 0.48282 0.56262 1.00000
Au6 Au 0.48282 0.35093 0.93738 1.00000
Au7 Au 0.64907 0.51718 0.43738 1.00000
Au8 Au 0.51718 0.64907 0.06262 1.00000
