material

YNi

ID:

mp-1364

DOI:

10.17188/1189697


Tags: Nickel yttrium (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
Unknown
Formation Energy / Atom
-0.436 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
6.06 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]
CdS (mp-672) <1 1 1> <1 0 0> 0.005 156.7
Mg (mp-153) <1 1 1> <1 0 1> 0.005 90.5
GaTe (mp-542812) <1 0 1> <0 0 1> 0.007 294.4
LiNbO3 (mp-3731) <1 1 1> <0 1 1> 0.013 260.4
ZnO (mp-2133) <0 0 1> <0 1 0> 0.014 177.1
AlN (mp-661) <0 0 1> <0 1 0> 0.014 59.0
GaP (mp-2490) <1 0 0> <1 0 1> 0.016 90.5
LiAlO2 (mp-3427) <1 0 0> <0 1 0> 0.017 265.7
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.017 156.7
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.020 203.8
LiGaO2 (mp-5854) <1 0 1> <1 0 1> 0.021 45.2
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.023 158.5
WS2 (mp-224) <0 0 1> <0 0 1> 0.023 158.5
LiAlO2 (mp-3427) <1 1 1> <1 0 1> 0.026 271.5
LiAlO2 (mp-3427) <1 0 1> <1 1 1> 0.027 216.1
MoS2 (mp-1434) <1 1 0> <1 0 0> 0.033 117.5
WS2 (mp-224) <1 1 0> <1 0 0> 0.034 78.3
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.037 156.7
Si (mp-149) <1 0 0> <1 0 1> 0.041 90.5
CaF2 (mp-2741) <1 0 0> <1 0 1> 0.043 90.5
WS2 (mp-224) <1 1 1> <0 0 1> 0.043 158.5
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.044 156.7
CeO2 (mp-20194) <1 0 0> <1 0 1> 0.045 90.5
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.047 88.6
LiF (mp-1138) <1 1 0> <0 1 0> 0.048 118.1
C (mp-48) <1 1 1> <0 1 0> 0.053 236.2
ZrO2 (mp-2858) <1 0 1> <1 1 1> 0.061 216.1
LiTaO3 (mp-3666) <0 0 1> <0 1 1> 0.063 186.0
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.063 135.9
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.064 245.2
GaTe (mp-542812) <1 0 0> <0 0 1> 0.065 45.3
Cu (mp-30) <1 1 0> <1 1 0> 0.070 147.1
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.070 196.2
Bi2Se3 (mp-541837) <1 0 0> <0 0 1> 0.075 249.1
Te2Mo (mp-602) <1 0 0> <0 1 0> 0.075 324.7
C (mp-66) <1 0 0> <0 1 0> 0.077 206.6
BaF2 (mp-1029) <1 1 0> <0 1 1> 0.078 111.6
Ge (mp-32) <1 1 0> <0 1 0> 0.079 236.2
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.079 156.7
YVO4 (mp-19133) <1 0 1> <0 1 0> 0.082 206.6
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.097 113.2
InAs (mp-20305) <1 0 0> <1 0 1> 0.098 226.2
ZnO (mp-2133) <1 1 1> <1 0 0> 0.099 156.7
AlN (mp-661) <1 1 1> <0 0 1> 0.103 113.2
SiO2 (mp-6930) <1 1 1> <0 1 0> 0.104 265.7
Cu (mp-30) <1 0 0> <0 1 0> 0.104 206.6
GaN (mp-804) <1 1 1> <1 0 1> 0.110 90.5
NdGaO3 (mp-3196) <1 1 0> <1 0 1> 0.111 181.0
Au (mp-81) <1 1 0> <0 1 1> 0.112 74.4
ZnTe (mp-2176) <1 0 0> <1 0 1> 0.114 226.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
105 56 73 0 0 0
56 104 71 0 0 0
73 71 101 0 0 0
0 0 0 28 0 0
0 0 0 0 36 0
0 0 0 0 0 29
Compliance Tensor Sij (10-12Pa-1)
19 -1.6 -12.5 0 0 0
-1.6 18.7 -11.9 0 0 0
-12.5 -11.9 27.2 0 0 0
0 0 0 35.8 0 0
0 0 0 0 27.8 0
0 0 0 0 0 35
Shear Modulus GV
26 GPa
Bulk Modulus KV
79 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
78 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
78 GPa
Elastic Anisotropy
0.70
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
48
U Values
--
Pseudopotentials
VASP PAW: Ni_pv Y_sv
Final Energy/Atom
-6.5587 eV
Corrected Energy
-52.4695 eV
-52.4695 eV = -52.4695 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105456
  • 105457
  • 647106
  • 653589
  • 647049

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)