material

AlVNi

ID:

mp-961650

DOI:

10.17188/1313376


Tags: Half-Heuslers

Material Details

Final Magnetic Moment
-0.001 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
0.379 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.819 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
4.90 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
AlNi + V
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
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic
We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

    Select radiation source:
  • 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]
Mg (mp-153) <1 1 0> <1 0 0> -0.105 259.9
GaN (mp-804) <1 0 1> <1 1 0> -0.071 229.7
LiAlO2 (mp-3427) <1 0 1> <1 0 0> -0.060 130.0
AlN (mp-661) <0 0 1> <1 1 0> -0.056 229.7
Mg (mp-153) <1 0 0> <1 1 0> -0.045 183.8
ZrO2 (mp-2858) <1 0 1> <1 0 0> -0.025 130.0
Mg (mp-153) <1 0 1> <1 1 0> -0.010 321.6
DyScO3 (mp-31120) <0 1 0> <1 0 0> -0.007 130.0
ZnO (mp-2133) <1 0 1> <1 1 1> -0.003 337.6
C (mp-48) <1 0 1> <1 0 0> -0.002 259.9
Ga2O3 (mp-886) <1 1 0> <1 0 0> -0.002 292.4
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.000 45.9
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.000 32.5
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.001 337.6
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.003 45.9
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.004 321.6
NaCl (mp-22862) <1 1 1> <1 1 1> 0.004 56.3
NaCl (mp-22862) <1 1 0> <1 1 0> 0.004 45.9
NaCl (mp-22862) <1 0 0> <1 0 0> 0.004 32.5
AlN (mp-661) <1 0 0> <1 1 1> 0.004 281.4
TiO2 (mp-390) <0 0 1> <1 0 0> 0.006 130.0
BN (mp-984) <0 0 1> <1 1 1> 0.007 168.8
MgO (mp-1265) <1 0 0> <1 0 0> 0.007 162.4
CdS (mp-672) <1 1 1> <1 0 0> 0.008 259.9
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.008 292.4
WS2 (mp-224) <1 0 0> <1 1 1> 0.009 225.1
Al (mp-134) <1 1 0> <1 1 0> 0.009 45.9
Al (mp-134) <1 0 0> <1 0 0> 0.009 32.5
C (mp-48) <0 0 1> <1 1 0> 0.011 183.8
TePb (mp-19717) <1 1 1> <1 1 1> 0.011 225.1
TePb (mp-19717) <1 1 0> <1 1 0> 0.011 183.8
SiC (mp-7631) <0 0 1> <1 1 1> 0.012 225.1
BN (mp-984) <1 0 0> <1 0 0> 0.013 97.5
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.013 183.8
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.013 45.9
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.014 357.4
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.014 259.9
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.015 91.9
SiC (mp-11714) <0 0 1> <1 1 1> 0.015 225.1
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.015 259.9
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.017 137.8
Cu (mp-30) <1 0 0> <1 0 0> 0.021 65.0
Al (mp-134) <1 1 1> <1 0 0> 0.022 227.4
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.023 321.6
AlN (mp-661) <1 0 1> <1 0 0> 0.024 194.9
KCl (mp-23193) <1 0 0> <1 0 0> 0.026 162.4
NdGaO3 (mp-3196) <1 1 1> <1 1 0> 0.028 137.8
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.029 259.9
WS2 (mp-224) <0 0 1> <1 1 1> 0.029 168.8
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.030 168.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
115 102 102 0 0 0
102 115 102 0 0 0
102 102 115 0 0 0
0 0 0 -10 0 0
0 0 0 0 -10 0
0 0 0 0 0 -10
Compliance Tensor Sij (10-12Pa-1)
51.9 -24.4 -24.4 0 0 0
-24.4 51.9 -24.4 0 0 0
-24.4 -24.4 51.9 0 0 0
0 0 0 -105.2 0 0
0 0 0 0 -105.2 0
0 0 0 0 0 -105.2
Shear Modulus GV
-3 GPa
Bulk Modulus KV
107 GPa
Shear Modulus GR
-475 GPa
Bulk Modulus KR
107 GPa
Shear Modulus GVRH
-239 GPa
Bulk Modulus KVRH
107 GPa
Elastic Anisotropy
-4.97
Poisson's Ratio
4.94

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MnSbPt (mp-672356) 0.0000 0.269 3
CaHfZn (mp-631515) 0.0000 1.099 3
SrZrCo (mp-631506) 0.0000 1.268 3
NbCrW (mp-631452) 0.0000 1.031 3
VOsCl (mp-631436) 0.0000 1.494 3
BaCl2 (mp-568662) 0.0000 0.000 2
BiO2 (mp-32548) 0.0000 0.101 2
CeH2 (mp-505569) 0.0000 0.000 2
EuF2 (mp-504731) 0.0000 0.000 2
Cu2S (mp-12087) 0.0000 0.094 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Al V_pv Ni_pv
Final Energy/Atom
-5.8261 eV
Corrected Energy
-17.4784 eV
-17.4784 eV = -17.4784 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
User remarks:
  • Half-Heuslers

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)