material

ScNi

ID:

mp-11521

DOI:

10.17188/1188029


Tags: Nickel scandium (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
Unknown
Formation Energy / Atom
-0.507 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
5.42 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

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]
Te2W (mp-22693) <1 0 1> <1 0 0> 0.000 100.3
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.001 140.4
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.002 290.8
ZnO (mp-2133) <0 0 1> <1 1 1> 0.002 121.6
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.002 80.2
MgO (mp-1265) <1 0 0> <1 0 0> 0.009 90.3
Ni (mp-23) <1 1 0> <1 1 0> 0.010 156.0
Si (mp-149) <1 1 0> <1 1 0> 0.022 42.5
Si (mp-149) <1 1 1> <1 1 1> 0.022 52.1
NaCl (mp-22862) <1 0 0> <1 0 0> 0.022 130.4
NaCl (mp-22862) <1 1 1> <1 1 1> 0.023 225.8
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.023 42.5
Mg (mp-153) <0 0 1> <1 0 0> 0.023 70.2
Mg (mp-153) <1 0 0> <1 0 0> 0.025 50.1
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.025 42.5
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.025 52.1
ZnO (mp-2133) <1 0 1> <1 1 0> 0.027 99.3
Bi2Te3 (mp-34202) <1 0 0> <1 1 1> 0.028 139.0
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.031 127.6
AlN (mp-661) <1 1 0> <1 0 0> 0.032 190.5
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.032 127.6
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.037 150.4
WS2 (mp-224) <1 0 0> <1 0 0> 0.037 90.3
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.037 70.2
WS2 (mp-224) <0 0 1> <1 0 0> 0.038 70.2
GaP (mp-2490) <1 1 0> <1 1 0> 0.038 42.5
GaP (mp-2490) <1 1 1> <1 1 1> 0.038 52.1
Au (mp-81) <1 1 1> <1 1 1> 0.045 121.6
LiTaO3 (mp-3666) <1 0 1> <1 1 0> 0.055 226.9
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.057 120.3
Te2Mo (mp-602) <1 0 1> <1 1 1> 0.060 277.9
LaF3 (mp-905) <1 1 0> <1 0 0> 0.067 280.8
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.073 250.7
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.076 100.3
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.081 42.5
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.081 52.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.086 130.4
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.086 225.8
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.093 127.6
LaF3 (mp-905) <0 0 1> <1 1 0> 0.095 226.9
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.099 80.2
Fe2O3 (mp-24972) <1 0 1> <1 1 0> 0.101 226.9
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.104 17.4
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.105 69.5
C (mp-48) <0 0 1> <1 1 1> 0.115 69.5
Ag (mp-124) <1 1 1> <1 1 1> 0.116 121.6
AlN (mp-661) <1 1 1> <1 1 1> 0.116 225.8
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.129 210.6
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.129 69.5
GaAs (mp-2534) <1 0 0> <1 0 0> 0.130 130.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
168 82 82 0 0 0
82 168 82 0 0 0
82 82 168 0 0 0
0 0 0 47 0 0
0 0 0 0 47 0
0 0 0 0 0 47
Compliance Tensor Sij (10-12Pa-1)
8.7 -2.9 -2.9 0 0 0
-2.9 8.7 -2.9 0 0 0
-2.9 -2.9 8.7 0 0 0
0 0 0 21.1 0 0
0 0 0 0 21.1 0
0 0 0 0 0 21.1
Shear Modulus GV
46 GPa
Bulk Modulus KV
110 GPa
Shear Modulus GR
45 GPa
Bulk Modulus KR
110 GPa
Shear Modulus GVRH
46 GPa
Bulk Modulus KVRH
110 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Ni_pv
Final Energy/Atom
-6.5610 eV
Corrected Energy
-13.1220 eV
-13.1220 eV = -13.1220 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105333

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)