material

Al3Ni5

ID:

mp-16514

DOI:

10.17188/1191965


Tags: Nickel aluminide (5/3) Aluminium nickel (3/5)

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
-0.564 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
6.67 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
Cmmm [65]
Hall
-C 2 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]
InSb (mp-20012) <1 1 0> <0 1 0> 0.003 124.7
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.005 150.3
CdTe (mp-406) <1 1 0> <0 1 0> 0.008 124.7
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.012 56.2
AlN (mp-661) <1 0 0> <1 1 0> 0.014 187.8
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.030 252.8
SiC (mp-11714) <1 1 1> <0 1 0> 0.037 274.4
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.041 252.8
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.047 365.2
CdTe (mp-406) <1 0 0> <0 1 0> 0.053 174.6
GaN (mp-804) <1 0 1> <0 1 0> 0.062 249.4
Au (mp-81) <1 0 0> <1 0 0> 0.065 140.5
InSb (mp-20012) <1 0 0> <0 1 0> 0.066 174.6
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.067 140.5
CdS (mp-672) <1 0 1> <0 1 0> 0.070 324.3
ZnO (mp-2133) <1 1 1> <1 0 0> 0.071 252.8
InP (mp-20351) <1 0 0> <1 0 0> 0.073 140.5
Cu (mp-30) <1 0 0> <1 0 0> 0.089 224.7
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.092 224.7
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.094 112.4
CdS (mp-672) <0 0 1> <0 1 0> 0.099 199.5
C (mp-66) <1 1 1> <0 1 0> 0.100 199.5
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.102 199.5
ZnO (mp-2133) <0 0 1> <0 1 0> 0.102 74.8
TiO2 (mp-2657) <1 1 1> <0 1 0> 0.104 174.6
ZnTe (mp-2176) <1 1 1> <0 1 0> 0.106 199.5
InAs (mp-20305) <1 1 1> <0 1 0> 0.111 199.5
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.114 124.7
TePb (mp-19717) <1 0 0> <0 1 0> 0.116 174.6
BaTiO3 (mp-5986) <1 0 0> <0 1 1> 0.117 166.6
AlN (mp-661) <1 0 1> <1 0 0> 0.119 196.7
LiF (mp-1138) <1 1 0> <1 1 1> 0.119 186.7
Al2O3 (mp-1143) <0 0 1> <0 1 1> 0.120 277.6
CdSe (mp-2691) <1 1 1> <0 1 0> 0.121 199.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.122 252.8
Al (mp-134) <1 1 0> <1 1 1> 0.126 186.7
TiO2 (mp-390) <1 0 1> <1 0 0> 0.129 196.7
SiC (mp-11714) <1 0 1> <1 0 0> 0.134 196.7
GaSb (mp-1156) <1 1 1> <0 1 0> 0.139 199.5
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 0.142 199.5
Ag (mp-124) <1 0 0> <1 0 0> 0.148 140.5
Ni (mp-23) <1 0 0> <1 0 0> 0.153 112.4
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.156 248.0
Al (mp-134) <1 1 1> <1 1 0> 0.157 112.7
KTaO3 (mp-3614) <1 1 1> <1 1 0> 0.158 112.7
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.161 252.8
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.164 99.2
PbSe (mp-2201) <1 1 1> <0 1 0> 0.169 199.5
LaF3 (mp-905) <1 1 0> <1 0 0> 0.171 280.9
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.172 252.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
203 149 143 0 0 0
149 246 107 0 0 0
143 107 258 0 0 0
0 0 0 89 0 0
0 0 0 0 101 0
0 0 0 0 0 124
Compliance Tensor Sij (10-12Pa-1)
11.8 -5.2 -4.4 0 0 0
-5.2 7.3 -0.1 0 0 0
-4.4 -0.1 6.3 0 0 0
0 0 0 11.2 0 0
0 0 0 0 9.9 0
0 0 0 0 0 8
Shear Modulus GV
84 GPa
Bulk Modulus KV
167 GPa
Shear Modulus GR
66 GPa
Bulk Modulus KR
167 GPa
Shear Modulus GVRH
75 GPa
Bulk Modulus KVRH
167 GPa
Elastic Anisotropy
1.36
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
48
U Values
--
Pseudopotentials
VASP PAW: Al Ni_pv
Final Energy/Atom
-5.5803 eV
Corrected Energy
-44.6421 eV
-44.6421 eV = -44.6421 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58041
  • 608803

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)