material

Al3Ni

ID:

mp-622209

DOI:

10.17188/1278109


Tags: Nickel aluminide (1/3) Aluminium nickel (3/1)

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
-0.399 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
4.03 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 ↑ ↓

  • 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]
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.000 63.0
Te2W (mp-22693) <0 1 0> <1 1 1> 0.019 268.6
ZnO (mp-2133) <1 0 1> <0 0 1> 0.019 157.6
BN (mp-984) <1 1 1> <1 1 0> 0.028 237.2
TiO2 (mp-2657) <0 0 1> <1 0 1> 0.035 171.8
BN (mp-984) <0 0 1> <1 0 1> 0.038 114.6
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.043 350.6
BN (mp-984) <1 0 1> <0 0 1> 0.043 220.6
KTaO3 (mp-3614) <1 0 0> <0 1 0> 0.047 210.4
LiAlO2 (mp-3427) <1 0 0> <0 1 1> 0.049 330.0
CdS (mp-672) <1 1 1> <0 1 0> 0.049 105.2
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.053 286.4
Cu (mp-30) <1 0 0> <0 1 0> 0.056 105.2
Ni (mp-23) <1 0 0> <0 1 0> 0.058 210.4
YVO4 (mp-19133) <0 0 1> <0 1 0> 0.065 105.2
YVO4 (mp-19133) <1 0 1> <0 1 0> 0.066 70.1
Au (mp-81) <1 1 0> <1 1 0> 0.073 296.5
Al (mp-134) <1 0 0> <0 1 0> 0.075 210.4
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.080 350.6
TiO2 (mp-390) <0 0 1> <0 1 0> 0.082 175.3
SiC (mp-11714) <1 0 1> <1 0 1> 0.085 229.1
WS2 (mp-224) <1 0 1> <0 1 0> 0.098 140.3
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.103 210.4
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.114 239.1
Ag (mp-124) <1 1 0> <1 1 0> 0.115 296.5
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.115 177.9
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.121 296.5
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.122 220.6
Ge (mp-32) <1 1 0> <1 1 0> 0.124 237.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.130 157.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.130 157.6
TbScO3 (mp-31119) <1 0 1> <0 1 0> 0.133 280.5
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.134 105.2
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.135 105.2
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.138 143.5
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.138 177.9
C (mp-48) <1 1 1> <1 1 0> 0.139 237.2
GdScO3 (mp-5690) <1 0 1> <0 1 0> 0.146 280.5
AlN (mp-661) <1 1 1> <1 0 0> 0.147 143.5
TeO2 (mp-2125) <1 1 0> <1 1 0> 0.158 296.5
LiF (mp-1138) <1 1 1> <0 1 0> 0.158 315.6
GdScO3 (mp-5690) <1 1 1> <1 0 0> 0.169 143.5
BN (mp-984) <1 0 0> <1 1 1> 0.172 134.3
CdWO4 (mp-19387) <1 0 1> <0 1 0> 0.175 175.3
DyScO3 (mp-31120) <0 0 1> <0 1 0> 0.176 350.6
SiC (mp-11714) <1 0 0> <0 1 0> 0.177 350.6
DyScO3 (mp-31120) <1 0 1> <0 1 0> 0.178 280.5
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.183 315.2
GaAs (mp-2534) <1 1 0> <1 1 0> 0.189 237.2
GdScO3 (mp-5690) <0 1 1> <0 1 1> 0.193 330.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
193 79 73 0 0 0
79 202 67 0 0 0
73 67 188 0 0 0
0 0 0 79 0 0
0 0 0 0 66 0
0 0 0 0 0 64
Compliance Tensor Sij (10-12Pa-1)
6.7 -2 -1.9 0 0 0
-2 6.2 -1.4 0 0 0
-1.9 -1.4 6.6 0 0 0
0 0 0 12.6 0 0
0 0 0 0 15.3 0
0 0 0 0 0 15.5
Shear Modulus GV
66 GPa
Bulk Modulus KV
113 GPa
Shear Modulus GR
65 GPa
Bulk Modulus KR
113 GPa
Shear Modulus GVRH
66 GPa
Bulk Modulus KVRH
113 GPa
Elastic Anisotropy
0.06
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Al Ni_pv
Final Energy/Atom
-4.6544 eV
Corrected Energy
-74.4710 eV
-74.4710 eV = -74.4710 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58040
  • 608787

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)