material

YInNi

ID:

mp-672299

DOI:

10.17188/1281831


Tags: Indium nickel yttrium (1/1/1)

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
-0.513 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
7.09 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
P62m [189]
Hall
P 6 2
Point Group
6m2
Crystal System
hexagonal

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]
InP (mp-20351) <1 0 0> <1 0 0> 0.005 141.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.009 196.0
BN (mp-984) <0 0 1> <0 0 1> 0.010 49.0
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.011 226.5
C (mp-48) <0 0 1> <0 0 1> 0.011 147.0
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.011 113.2
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.014 196.0
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.015 254.8
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.016 196.0
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.021 254.8
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.039 368.0
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.040 254.8
SiC (mp-8062) <1 0 0> <1 1 0> 0.042 343.2
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.045 254.8
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.046 343.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.050 196.0
Al (mp-134) <1 1 1> <0 0 1> 0.050 196.0
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.051 196.0
ZnO (mp-2133) <1 0 0> <1 1 1> 0.060 69.3
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.068 311.4
SiC (mp-8062) <1 1 0> <1 1 0> 0.069 245.1
Bi2Se3 (mp-541837) <1 0 1> <1 0 0> 0.074 254.8
TePb (mp-19717) <1 1 0> <0 0 1> 0.085 245.0
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.087 245.1
TiO2 (mp-390) <1 0 0> <0 0 1> 0.087 147.0
KP(HO2)2 (mp-23959) <1 0 1> <1 1 1> 0.087 138.6
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.089 113.2
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.090 141.5
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.094 56.6
TiO2 (mp-390) <1 1 0> <1 1 1> 0.098 207.9
Al2O3 (mp-1143) <0 0 1> <1 0 1> 0.099 282.9
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.102 226.5
InAs (mp-20305) <1 1 1> <0 0 1> 0.103 196.0
GaN (mp-804) <0 0 1> <1 0 1> 0.108 169.8
ZnO (mp-2133) <1 1 1> <1 0 0> 0.109 254.8
TiO2 (mp-390) <1 0 1> <1 1 0> 0.116 196.1
WSe2 (mp-1821) <0 0 1> <1 0 1> 0.116 339.5
MoSe2 (mp-1634) <0 0 1> <1 0 1> 0.117 339.5
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.121 196.0
AlN (mp-661) <1 0 0> <1 0 0> 0.122 311.4
Ni (mp-23) <1 1 1> <0 0 1> 0.137 147.0
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.139 196.0
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.140 141.5
C (mp-66) <1 0 0> <1 0 0> 0.149 113.2
KP(HO2)2 (mp-23959) <1 1 0> <1 1 1> 0.159 138.6
C (mp-66) <1 1 1> <0 0 1> 0.160 196.0
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.163 254.8
CdS (mp-672) <0 0 1> <0 0 1> 0.163 196.0
Au (mp-81) <1 0 0> <1 0 0> 0.164 141.5
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.172 196.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
124 65 72 0 0 0
65 124 72 0 0 0
72 72 110 0 0 0
0 0 0 52 0 0
0 0 0 0 52 0
0 0 0 0 0 30
Compliance Tensor Sij (10-12Pa-1)
13.6 -3.2 -6.8 0 0 0
-3.2 13.6 -6.8 0 0 0
-6.8 -6.8 18 0 0 0
0 0 0 19.3 0 0
0 0 0 0 19.3 0
0 0 0 0 0 33.7
Shear Modulus GV
37 GPa
Bulk Modulus KV
86 GPa
Shear Modulus GR
32 GPa
Bulk Modulus KR
86 GPa
Shear Modulus GVRH
34 GPa
Bulk Modulus KVRH
86 GPa
Elastic Anisotropy
0.69
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Y_sv In_d Ni_pv
Final Energy/Atom
-5.5024 eV
Corrected Energy
-49.5213 eV
-49.5213 eV = -49.5213 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 59455

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)