material

Sc5Si3

ID:

mp-7822

DOI:

10.17188/1307628


Tags: Scandium silicide (5/3)

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
Unknown
Formation Energy / Atom
-0.768 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
3.26 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
P63/mcm [193]
Hall
-P 6c 2
Point Group
6/mmm
Crystal System
hexagonal

Band Structure

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

sign indicates spin ↑ ↓

  • 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
ZrO2 (mp-2858) <1 0 -1> <1 1 1> 0.007 289.1
CdS (mp-672) <1 0 0> <1 1 1> 0.021 289.1
AlN (mp-661) <0 0 1> <0 0 1> 0.031 162.1
SiC (mp-11714) <0 0 1> <1 1 1> 0.045 289.1
SiC (mp-7631) <0 0 1> <1 1 1> 0.048 289.1
C (mp-48) <0 0 1> <0 0 1> 0.055 162.1
Ge (mp-32) <1 1 1> <1 1 1> 0.061 289.1
Ni (mp-23) <1 0 0> <1 0 0> 0.108 184.2
Ag (mp-124) <1 0 0> <1 0 0> 0.108 138.2
CsI (mp-614603) <1 0 0> <1 0 0> 0.119 184.2
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.124 159.6
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.128 159.6
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.129 216.1
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.129 162.1
Au (mp-81) <1 0 0> <1 0 0> 0.130 138.2
DyScO3 (mp-31120) <0 1 1> <1 0 1> 0.141 213.0
LiF (mp-1138) <1 1 0> <1 1 0> 0.143 239.3
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.157 216.1
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.170 162.1
Au (mp-81) <1 1 0> <1 1 0> 0.187 319.1
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.189 216.1
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.211 184.2
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.211 216.1
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.214 216.1
MgO (mp-1265) <1 1 1> <0 0 1> 0.216 216.1
KCl (mp-23193) <1 1 1> <0 0 1> 0.218 216.1
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.222 46.1
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.229 159.6
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.230 230.3
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.231 230.3
Ge (mp-32) <1 1 0> <1 1 0> 0.231 239.3
TbScO3 (mp-31119) <0 1 1> <1 0 1> 0.243 213.0
GaP (mp-2490) <1 1 0> <0 0 1> 0.243 216.1
LiF (mp-1138) <1 1 1> <1 0 0> 0.256 230.3
C (mp-48) <1 0 1> <1 0 0> 0.256 322.4
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.266 184.2
TiO2 (mp-390) <1 1 0> <1 0 1> 0.271 213.0
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.276 46.1
CaF2 (mp-2741) <1 0 0> <1 0 1> 0.281 213.0
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.290 46.1
GaP (mp-2490) <1 0 0> <1 0 1> 0.294 213.0
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.321 276.4
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.328 162.1
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.329 162.1
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.330 230.3
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.330 230.3
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.342 46.1
SrTiO3 (mp-4651) <1 1 1> <1 0 1> 0.366 71.0
Cu (mp-30) <1 1 1> <0 0 1> 0.372 162.1
Ag (mp-124) <1 1 0> <1 1 0> 0.377 239.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
207 51 35 0 -0 0
51 207 35 -0 -0 0
35 35 155 0 0 0
-0 -0 0 67 0 0
-0 -0 0 0 67 -0
0 0 0 0 -0 78
Compliance Tensor Sij (10-12Pa-1)
5.3 -1.1 -0.9 0 0 0
-1.1 5.3 -0.9 0 0 0
-0.9 -0.9 6.9 0 0 0
0 0 0 14.8 0 0
0 0 0 0 14.8 0
0 0 0 0 0 12.8
Shear Modulus GV
72 GPa
Bulk Modulus KV
90 GPa
Shear Modulus GR
72 GPa
Bulk Modulus KR
88 GPa
Shear Modulus GVRH
72 GPa
Bulk Modulus KVRH
89 GPa
Elastic Anisotropy
0.08
Poisson's Ratio
0.18

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: Si Sc_sv
Final Energy/Atom
-6.7594 eV
Corrected Energy
-108.1505 eV
-108.1505 eV = -108.1505 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 602016
  • 23932

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)