material

ScSiNi

ID:

mp-22426

DOI:

10.17188/1197639


Tags: High pressure experimental phase Scandium nickel silicide (1/1/1) Nickel scandium 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
Non-magnetic
Formation Energy / Atom
-0.888 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
4.87 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

Band Structure

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

sign indicates spin ↑ ↓

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Bi2Te3 (mp-34202) <0 0 1> <0 1 0> 0.001 223.1
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.002 167.3
WS2 (mp-224) <0 0 1> <0 1 0> 0.002 167.3
Mg (mp-153) <0 0 1> <0 1 0> 0.007 167.3
TePb (mp-19717) <1 1 1> <0 1 0> 0.016 223.1
TiO2 (mp-390) <1 0 1> <1 1 0> 0.017 158.2
GaN (mp-804) <1 0 0> <1 0 0> 0.022 134.3
Fe3O4 (mp-19306) <1 1 1> <0 1 0> 0.022 250.9
NaCl (mp-22862) <1 1 1> <0 1 0> 0.032 55.8
TeO2 (mp-2125) <1 1 1> <0 0 1> 0.032 103.3
BN (mp-984) <1 1 0> <1 1 1> 0.033 234.9
NdGaO3 (mp-3196) <1 0 1> <0 1 1> 0.033 266.0
GdScO3 (mp-5690) <1 1 0> <1 0 1> 0.033 258.4
Al2O3 (mp-1143) <0 0 1> <0 1 0> 0.040 362.5
TiO2 (mp-390) <0 0 1> <0 0 1> 0.042 232.4
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 0.044 362.5
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.044 111.5
GdScO3 (mp-5690) <0 1 0> <0 1 0> 0.063 223.1
KCl (mp-23193) <1 0 0> <0 0 1> 0.072 206.6
MgF2 (mp-1249) <1 0 1> <0 1 1> 0.080 266.0
SiC (mp-11714) <1 1 0> <1 0 0> 0.082 268.6
InSb (mp-20012) <1 0 0> <0 1 1> 0.089 266.0
AlN (mp-661) <0 0 1> <1 0 0> 0.094 179.1
CdWO4 (mp-19387) <1 0 1> <1 1 1> 0.103 176.2
DyScO3 (mp-31120) <1 0 0> <0 1 1> 0.104 228.0
LiNbO3 (mp-3731) <0 0 1> <0 1 0> 0.106 167.3
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.107 195.2
CdWO4 (mp-19387) <0 1 0> <0 1 1> 0.110 266.0
Mg (mp-153) <1 0 0> <1 0 0> 0.114 134.3
Ni (mp-23) <1 0 0> <0 1 0> 0.115 195.2
BN (mp-984) <0 0 1> <0 1 0> 0.137 167.3
C (mp-48) <0 0 1> <0 0 1> 0.140 206.6
BN (mp-984) <1 1 1> <1 1 1> 0.145 234.9
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.151 284.0
TbScO3 (mp-31119) <1 0 0> <0 1 1> 0.170 228.0
CdS (mp-672) <0 0 1> <0 1 0> 0.174 362.5
Ni (mp-23) <1 1 0> <0 1 0> 0.175 139.4
WS2 (mp-224) <1 0 0> <0 0 1> 0.178 180.8
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.187 284.0
TbScO3 (mp-31119) <1 1 0> <1 0 1> 0.192 258.4
Ga2O3 (mp-886) <1 1 1> <0 0 1> 0.194 258.2
Fe2O3 (mp-24972) <1 0 0> <1 1 0> 0.206 211.0
Te2W (mp-22693) <0 0 1> <1 0 0> 0.212 44.8
GaN (mp-804) <1 1 0> <0 0 1> 0.213 258.2
GaN (mp-804) <1 0 1> <0 0 1> 0.214 77.5
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.218 223.9
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.220 223.9
InSb (mp-20012) <1 1 0> <0 1 1> 0.232 190.0
LiTaO3 (mp-3666) <0 0 1> <0 1 0> 0.233 167.3
SrTiO3 (mp-4651) <1 0 0> <0 1 0> 0.239 223.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
216 80 66 0 0 0
80 222 111 0 0 0
66 111 246 0 0 0
0 0 0 96 0 0
0 0 0 0 59 0
0 0 0 0 0 70
Compliance Tensor Sij (10-12Pa-1)
5.4 -1.6 -0.7 0 0 0
-1.6 6.3 -2.4 0 0 0
-0.7 -2.4 5.4 0 0 0
0 0 0 10.4 0 0
0 0 0 0 17 0
0 0 0 0 0 14.4
Shear Modulus GV
73 GPa
Bulk Modulus KV
133 GPa
Shear Modulus GR
70 GPa
Bulk Modulus KR
132 GPa
Shear Modulus GVRH
72 GPa
Bulk Modulus KVRH
132 GPa
Elastic Anisotropy
0.21
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CaAu2 (mp-443) 0.5415 0.000 2
Mg2Hg (mp-30719) 0.5423 0.000 2
Ho2Al (mp-16502) 0.5329 0.000 2
RbHg2 (mp-9827) 0.5503 0.000 2
PbCl2 (mp-619071) 0.5427 0.038 2
ScNiGe (mp-7066) 0.2019 0.000 3
CaGaAu (mp-11811) 0.3194 0.000 3
CaGePt (mp-31153) 0.3630 0.000 3
YbGePt (mp-22453) 0.3473 0.000 3
YbSbPd (mp-20540) 0.2428 0.000 3
Rb (mp-640416) 0.6116 0.032 1
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: Si Sc_sv Ni_pv
Final Energy/Atom
-6.7350 eV
Corrected Energy
-80.8203 eV
-80.8203 eV = -80.8203 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 41800
  • 105337
  • 165252
Submitted by
User remarks:
  • High pressure experimental phase
  • Scandium nickel 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)