material

ScSiAu
ID:

mp-9023
DOI:

10.17188/1312923

Tags: Scandium gold silicide (1/1/1)

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-0.745 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
8.31 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.000 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
P6m2 [187]
Hall
P 6 2
Point Group
6m2
Crystal System
hexagonal

Electronic Structure

Topological data for ICSD ID 71998 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
TePb (mp-19717) <1 1 1> <0 0 1> 0.000 298.8
SiC (mp-8062) <1 1 1> <0 0 1> 0.000 298.8
AlN (mp-661) <0 0 1> <0 0 1> 0.001 110.1
CaF2 (mp-2741) <1 0 0> <1 0 1> 0.003 365.3
C (mp-48) <1 0 1> <0 0 1> 0.008 298.8
Cu (mp-30) <1 1 1> <0 0 1> 0.008 204.5
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.009 204.5
GaN (mp-804) <0 0 1> <0 0 1> 0.010 62.9
GaP (mp-2490) <1 0 0> <1 0 1> 0.016 365.3
C (mp-48) <0 0 1> <0 0 1> 0.028 15.7
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.034 204.5
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.036 204.5
LiNbO3 (mp-3731) <1 0 1> <1 0 1> 0.041 232.5
Mg (mp-153) <1 1 1> <1 0 1> 0.045 365.3
ZnSe (mp-1190) <1 1 0> <1 0 1> 0.047 232.5
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.048 141.6
PbS (mp-21276) <1 1 1> <0 0 1> 0.056 62.9
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.062 265.7
C (mp-48) <1 0 0> <1 0 1> 0.063 232.5
GaAs (mp-2534) <1 1 0> <1 0 1> 0.065 232.5
GdScO3 (mp-5690) <1 0 0> <1 0 1> 0.065 232.5
LiF (mp-1138) <1 1 0> <1 0 1> 0.068 166.0
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.079 263.2
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.087 220.2
MgO (mp-1265) <1 0 0> <0 0 1> 0.093 125.8
TbScO3 (mp-31119) <1 0 0> <1 0 1> 0.098 232.5
KCl (mp-23193) <1 0 0> <0 0 1> 0.113 330.3
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.117 234.0
Ge (mp-32) <1 1 0> <1 0 1> 0.118 232.5
ZnO (mp-2133) <1 0 0> <0 0 1> 0.118 157.3
AlN (mp-661) <1 1 0> <0 0 1> 0.135 188.7
WS2 (mp-224) <1 0 0> <1 1 1> 0.140 318.3
InP (mp-20351) <1 1 0> <0 0 1> 0.141 251.7
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.141 204.7
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.143 263.2
DyScO3 (mp-31120) <1 0 0> <1 0 1> 0.145 232.5
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.151 232.5
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.152 204.5
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.160 157.3
BN (mp-984) <1 0 0> <1 0 1> 0.162 232.5
Si (mp-149) <1 1 1> <0 0 1> 0.163 204.5
GaN (mp-804) <1 0 1> <1 0 1> 0.165 232.5
NaCl (mp-22862) <1 0 0> <1 0 0> 0.169 321.7
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.174 146.2
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.191 321.7
PbSe (mp-2201) <1 1 1> <0 0 1> 0.196 204.5
NaCl (mp-22862) <1 1 0> <1 0 1> 0.203 232.5
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.204 263.2
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.204 314.6
AlN (mp-661) <1 0 0> <1 0 0> 0.216 175.5
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
220 105 62 0 0 0
105 220 62 0 0 0
62 62 150 0 0 0
0 0 0 70 0 0
0 0 0 0 70 0
0 0 0 0 0 57
Compliance Tensor Sij (10-12Pa-1)
6.2 -2.5 -1.5 0 0 0
-2.5 6.2 -1.5 0 0 0
-1.5 -1.5 7.9 0 0 0
0 0 0 14.2 0 0
0 0 0 0 14.2 0
0 0 0 0 0 17.4
Shear Modulus GV
64 GPa
Bulk Modulus KV
117 GPa
Shear Modulus GR
62 GPa
Bulk Modulus KR
109 GPa
Shear Modulus GVRH
63 GPa
Bulk Modulus KVRH
113 GPa
Elastic Anisotropy
0.18
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
DyGeAu (mp-22149) 0.1452 0.000 3
PrAgSn (mp-31421) 0.1797 0.000 3
HoGeAu (mp-5519) 0.1201 0.000 3
EuCdSn (mp-1018697) 0.1846 1.479 3
TmGeAu (mp-1072888) 0.1191 0.000 3
LiTb(CuP)2 (mp-8220) 0.5077 0.000 4
LiSm(CuP)2 (mp-973019) 0.5843 0.000 4
LiYb(CuP)2 (mp-1024988) 0.5836 0.000 4
LiY(CuP)2 (mp-1018791) 0.5036 0.000 4
LiCe(CuP)2 (mp-1018784) 0.5820 0.000 4
SrIn2 (mp-20074) 0.1688 0.000 2
BaTl2 (mp-30434) 0.1607 0.000 2
CaGa2 (mp-11284) 0.1462 0.000 2
YbGa2 (mp-2178) 0.1486 0.000 2
SrTl2 (mp-30877) 0.2272 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Si Au
Final Energy/Atom
-5.7545 eV
Corrected Energy
-34.5269 eV
-34.5269 eV = -34.5269 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 71998
Submitted by
User remarks:
  • Scandium gold silicide (1/1/1)

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)