material

ScNi5

ID:

mp-570673

DOI:

10.17188/1275849


Tags: Nickel scandium (5/1) - HT Nickel scandium (5/1)

Material Details

Final Magnetic Moment
-1.220 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-0.287 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
7.34 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
P6/mmm [191]
Hall
-P 6 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%)

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]
SiC (mp-7631) <0 0 1> <0 0 1> 0.000 58.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.000 58.1
ZnO (mp-2133) <1 1 0> <1 0 1> 0.005 242.3
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.016 129.6
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.023 271.0
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.029 290.4
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.031 251.6
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.034 187.1
LaF3 (mp-905) <0 0 1> <0 0 1> 0.035 135.5
PbS (mp-21276) <1 1 1> <0 0 1> 0.045 251.6
ZrO2 (mp-2858) <1 1 -1> <1 1 1> 0.046 226.5
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.052 243.2
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.053 77.4
BN (mp-984) <0 0 1> <0 0 1> 0.055 135.5
Te2Mo (mp-602) <1 1 0> <1 0 1> 0.057 188.5
TiO2 (mp-390) <0 0 1> <1 0 1> 0.062 215.4
SiC (mp-8062) <1 0 0> <1 0 1> 0.063 134.6
Ge (mp-32) <1 1 1> <0 0 1> 0.067 58.1
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.069 259.3
InSb (mp-20012) <1 1 0> <1 0 0> 0.073 187.1
SiC (mp-11714) <1 0 0> <1 0 1> 0.075 188.5
CdTe (mp-406) <1 1 0> <1 0 0> 0.076 187.1
SiC (mp-7631) <1 0 0> <1 0 1> 0.080 188.5
Al (mp-134) <1 1 1> <0 0 1> 0.082 251.6
CsI (mp-614603) <1 0 0> <1 0 0> 0.084 187.1
WS2 (mp-224) <1 0 0> <1 0 0> 0.087 224.5
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.090 129.6
AlN (mp-661) <1 1 1> <1 1 0> 0.100 259.3
Mg (mp-153) <1 1 0> <1 1 0> 0.103 259.3
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.103 129.6
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.121 318.1
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.135 188.5
LiGaO2 (mp-5854) <1 0 1> <1 1 1> 0.135 226.5
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.139 318.1
GaAs (mp-2534) <1 1 1> <0 0 1> 0.142 58.1
BN (mp-984) <1 0 0> <1 0 1> 0.151 134.6
Te2Mo (mp-602) <1 1 1> <1 0 1> 0.158 188.5
C (mp-48) <0 0 1> <1 0 1> 0.161 188.5
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.173 129.6
InSb (mp-20012) <1 1 1> <0 0 1> 0.185 77.4
AlN (mp-661) <1 1 0> <1 0 0> 0.193 299.4
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.193 355.5
InAs (mp-20305) <1 0 0> <1 0 1> 0.200 188.5
Ni (mp-23) <1 1 1> <0 0 1> 0.201 251.6
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.203 58.1
LiF (mp-1138) <1 0 0> <0 0 1> 0.209 135.5
CdTe (mp-406) <1 1 1> <0 0 1> 0.215 77.4
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.222 243.2
ZnTe (mp-2176) <1 0 0> <1 0 1> 0.223 188.5
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.226 77.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
260 114 91 -0 -0 0
114 260 91 -0 -0 0
91 91 321 -0 -0 0
-0 -0 -0 70 0 -0
-0 -0 -0 0 70 -0
0 0 0 -0 -0 73
Compliance Tensor Sij (10-12Pa-1)
5 -1.9 -0.9 0 0 0
-1.9 5 -0.9 0 0 0
-0.9 -0.9 3.6 0 0 0
0 0 0 14.3 0 0
0 0 0 0 14.3 0
0 0 0 0 0 13.8
Shear Modulus GV
79 GPa
Bulk Modulus KV
159 GPa
Shear Modulus GR
77 GPa
Bulk Modulus KR
158 GPa
Shear Modulus GVRH
78 GPa
Bulk Modulus KVRH
159 GPa
Elastic Anisotropy
0.15
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Ni_pv
Final Energy/Atom
-6.1560 eV
Corrected Energy
-36.9357 eV
-36.9357 eV = -36.9357 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 105336
  • 646468

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)