material

ScAlNi2

ID:

mp-10898

DOI:

10.17188/1187439


Tags: Aluminium nickel scandium (1/2/1)

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
-0.628 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
5.68 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
Fm3m [225]
Hall
-F 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]
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.002 146.5
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.002 207.1
Al (mp-134) <1 0 0> <1 0 0> 0.004 146.5
Al (mp-134) <1 1 0> <1 1 0> 0.004 207.1
C (mp-48) <0 0 1> <1 1 1> 0.004 63.4
ZnO (mp-2133) <0 0 1> <1 1 1> 0.006 253.7
Ag (mp-124) <1 0 0> <1 0 0> 0.013 292.9
NaCl (mp-22862) <1 0 0> <1 0 0> 0.014 292.9
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.020 73.2
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.021 103.6
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.026 155.4
Ni (mp-23) <1 0 0> <1 1 0> 0.031 258.9
KCl (mp-23193) <1 0 0> <1 0 0> 0.032 329.5
ZnO (mp-2133) <1 0 1> <1 0 0> 0.042 219.7
Ni (mp-23) <1 1 0> <1 1 0> 0.045 51.8
Ni (mp-23) <1 1 1> <1 1 1> 0.046 63.4
Au (mp-81) <1 0 0> <1 0 0> 0.061 292.9
MgO (mp-1265) <1 0 0> <1 0 0> 0.069 36.6
MgO (mp-1265) <1 1 0> <1 1 0> 0.072 51.8
TiO2 (mp-390) <0 0 1> <1 0 0> 0.076 73.2
SiC (mp-7631) <0 0 1> <1 0 0> 0.076 292.9
SiC (mp-11714) <0 0 1> <1 0 0> 0.083 292.9
C (mp-66) <1 1 0> <1 1 0> 0.084 310.7
GaN (mp-804) <0 0 1> <1 1 1> 0.085 63.4
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.109 292.9
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.119 155.4
AlN (mp-661) <0 0 1> <1 0 0> 0.133 292.9
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.137 292.9
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.140 190.3
Mg (mp-153) <1 0 0> <1 0 0> 0.147 183.1
ZnO (mp-2133) <1 0 0> <1 1 1> 0.148 317.1
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.148 155.4
C (mp-48) <1 1 0> <1 0 0> 0.154 329.5
PbS (mp-21276) <1 0 0> <1 0 0> 0.158 36.6
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.160 146.5
GaAs (mp-2534) <1 0 0> <1 0 0> 0.160 292.9
PbS (mp-21276) <1 1 0> <1 1 0> 0.165 51.8
PbS (mp-21276) <1 1 1> <1 1 1> 0.168 63.4
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.172 310.7
GaN (mp-804) <1 0 0> <1 0 0> 0.174 183.1
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.207 183.1
Cu (mp-30) <1 1 0> <1 1 0> 0.210 207.1
LaF3 (mp-905) <1 0 0> <1 1 1> 0.218 317.1
C (mp-48) <1 0 1> <1 0 0> 0.236 219.7
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.237 219.7
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.250 207.1
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.252 207.1
Ge (mp-32) <1 0 0> <1 0 0> 0.263 292.9
SiO2 (mp-6930) <1 0 1> <1 1 1> 0.265 317.1
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.267 146.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
189 105 105 0 0 0
105 189 105 0 0 0
105 105 189 0 0 0
0 0 0 69 0 0
0 0 0 0 69 0
0 0 0 0 0 69
Compliance Tensor Sij (10-12Pa-1)
8.8 -3.1 -3.1 0 0 0
-3.1 8.8 -3.1 0 0 0
-3.1 -3.1 8.8 0 0 0
0 0 0 14.5 0 0
0 0 0 0 14.5 0
0 0 0 0 0 14.5
Shear Modulus GV
58 GPa
Bulk Modulus KV
133 GPa
Shear Modulus GR
55 GPa
Bulk Modulus KR
133 GPa
Shear Modulus GVRH
57 GPa
Bulk Modulus KVRH
133 GPa
Elastic Anisotropy
0.30
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Al Sc_sv Ni_pv
Final Energy/Atom
-6.0362 eV
Corrected Energy
-24.1449 eV
-24.1449 eV = -24.1449 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58050

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)