material

ScAl2Ni

ID:

mp-12781

DOI:

10.17188/1189189


Tags: Scandium nickel aluminide (1/1/2)

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
-0.656 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
4.09 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
Cmcm [63]
Hall
-C 2c 2
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 ↑ ↓

  • 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]
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.002 268.0
NaCl (mp-22862) <1 1 1> <0 1 1> 0.011 280.5
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.015 80.5
BaTiO3 (mp-5986) <1 0 1> <0 1 1> 0.015 46.7
GaN (mp-804) <0 0 1> <0 1 1> 0.019 233.7
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.022 223.3
NaCl (mp-22862) <1 0 0> <0 1 0> 0.029 160.9
Te2Mo (mp-602) <0 0 1> <0 1 1> 0.031 327.2
MgF2 (mp-1249) <1 1 1> <0 1 0> 0.033 241.4
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.037 319.1
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.040 127.6
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.043 158.2
Si (mp-149) <1 1 0> <1 0 0> 0.044 127.6
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.047 127.6
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.050 134.1
C (mp-48) <1 1 0> <1 0 1> 0.052 297.7
GaP (mp-2490) <1 1 1> <1 1 1> 0.054 158.2
TiO2 (mp-390) <1 0 1> <1 1 0> 0.055 276.9
GaP (mp-2490) <1 1 0> <1 0 0> 0.058 127.6
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.058 207.7
KTaO3 (mp-3614) <1 0 0> <0 1 0> 0.062 80.5
Ga2O3 (mp-886) <1 0 -1> <0 1 0> 0.067 268.2
Ga2O3 (mp-886) <1 0 1> <0 1 0> 0.075 321.8
CdS (mp-672) <1 0 1> <0 0 1> 0.081 229.7
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.081 306.3
MgAl2O4 (mp-3536) <1 1 1> <0 1 1> 0.084 233.7
SiC (mp-11714) <1 1 1> <1 1 0> 0.085 276.9
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.089 306.3
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.097 127.6
LiF (mp-1138) <1 1 1> <0 1 1> 0.098 233.7
WS2 (mp-224) <1 0 1> <1 0 0> 0.099 319.1
TiO2 (mp-390) <0 0 1> <0 1 0> 0.108 214.6
MoSe2 (mp-1634) <1 0 1> <1 1 0> 0.109 207.7
Mg (mp-153) <1 0 0> <1 0 1> 0.113 148.8
Al (mp-134) <1 0 0> <0 1 0> 0.125 80.5
LaAlO3 (mp-2920) <1 0 0> <0 1 0> 0.130 214.6
MgF2 (mp-1249) <0 0 1> <0 1 0> 0.132 134.1
GaSe (mp-1943) <0 0 1> <0 1 0> 0.138 241.4
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.144 268.0
BN (mp-984) <0 0 1> <0 1 0> 0.145 214.6
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.146 306.3
WS2 (mp-224) <1 0 0> <0 0 1> 0.152 268.0
Te2W (mp-22693) <1 0 0> <1 0 1> 0.157 297.7
SiC (mp-8062) <1 1 1> <0 1 1> 0.161 327.2
InSb (mp-20012) <1 0 0> <0 1 0> 0.162 134.1
BN (mp-984) <1 1 0> <1 1 1> 0.172 237.3
WSe2 (mp-1821) <1 0 1> <1 1 0> 0.185 207.7
ZnO (mp-2133) <0 0 1> <0 1 0> 0.186 187.7
BaTiO3 (mp-5986) <1 1 0> <0 1 0> 0.187 187.7
CdTe (mp-406) <1 0 0> <0 1 0> 0.189 134.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
164 64 92 0 0 0
64 174 66 0 0 0
92 66 181 0 0 0
0 0 0 58 0 0
0 0 0 0 107 0
0 0 0 0 0 73
Compliance Tensor Sij (10-12Pa-1)
9 -1.8 -3.9 0 0 0
-1.8 7 -1.7 0 0 0
-3.9 -1.7 8.1 0 0 0
0 0 0 17.2 0 0
0 0 0 0 9.4 0
0 0 0 0 0 13.6
Shear Modulus GV
67 GPa
Bulk Modulus KV
107 GPa
Shear Modulus GR
61 GPa
Bulk Modulus KR
106 GPa
Shear Modulus GVRH
64 GPa
Bulk Modulus KVRH
107 GPa
Elastic Anisotropy
0.55
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
48
U Values
--
Pseudopotentials
VASP PAW: Al Sc_sv Ni_pv
Final Energy/Atom
-5.5572 eV
Corrected Energy
-44.4580 eV
-44.4580 eV = -44.4580 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 370012

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)