material

YNiSb

ID:

mp-11520

DOI:

10.17188/1188028


Tags: Nickel antimony 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
Unknown
Formation Energy / Atom
-0.901 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
6.94 g/cm3

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

Decomposes To
Stable
Band Gap
0.296 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

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]
NaCl (mp-22862) <1 0 0> <1 0 0> 0.000 162.0
PbS (mp-21276) <1 0 0> <1 0 0> 0.001 324.0
GaP (mp-2490) <1 1 1> <1 1 1> 0.002 210.4
GaP (mp-2490) <1 1 0> <1 1 0> 0.002 171.8
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.002 210.4
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.003 171.8
Ag (mp-124) <1 1 1> <1 1 1> 0.005 210.4
Au (mp-81) <1 1 1> <1 1 1> 0.005 210.4
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.007 280.6
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.007 81.0
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.017 70.1
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.019 229.1
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.022 324.0
MgO (mp-1265) <1 1 1> <1 1 1> 0.033 280.6
MgO (mp-1265) <1 1 0> <1 1 0> 0.033 229.1
SiC (mp-8062) <1 0 0> <1 0 0> 0.034 324.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.035 162.0
Al (mp-134) <1 0 0> <1 0 0> 0.040 81.0
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.049 171.8
WS2 (mp-224) <0 0 1> <1 0 0> 0.067 283.5
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.067 283.5
Cu (mp-30) <1 0 0> <1 0 0> 0.068 324.0
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.068 210.4
Te2W (mp-22693) <1 0 1> <1 0 0> 0.070 202.5
KCl (mp-23193) <1 1 1> <1 1 1> 0.074 70.1
KCl (mp-23193) <1 1 0> <1 1 0> 0.075 57.3
GaN (mp-804) <0 0 1> <1 1 1> 0.075 280.6
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.077 324.0
KCl (mp-23193) <1 0 0> <1 0 0> 0.079 40.5
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.081 70.1
MgF2 (mp-1249) <1 1 1> <1 1 1> 0.084 210.4
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.092 280.6
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.100 81.0
Ni (mp-23) <1 1 1> <1 1 1> 0.112 280.6
Mg (mp-153) <0 0 1> <1 0 0> 0.113 283.5
Ni (mp-23) <1 0 0> <1 0 0> 0.120 162.0
Mg (mp-153) <1 0 0> <1 0 0> 0.124 202.5
Te2Mo (mp-602) <1 0 1> <1 1 1> 0.125 280.6
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.129 243.0
ZnO (mp-2133) <0 0 1> <1 0 0> 0.158 324.0
InP (mp-20351) <1 0 0> <1 0 0> 0.160 324.0
Si (mp-149) <1 1 1> <1 1 1> 0.172 210.4
Si (mp-149) <1 1 0> <1 1 0> 0.176 171.8
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.182 210.4
CdS (mp-672) <0 0 1> <1 1 0> 0.183 229.1
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.186 171.8
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.193 229.1
CsI (mp-614603) <1 1 0> <1 1 0> 0.214 171.8
LaF3 (mp-905) <0 0 1> <1 1 0> 0.228 229.1
Cu (mp-30) <1 1 0> <1 1 1> 0.235 280.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
187 48 48 0 0 0
48 187 48 0 0 0
48 48 187 0 0 0
0 0 0 47 0 0
0 0 0 0 47 0
0 0 0 0 0 47
Compliance Tensor Sij (10-12Pa-1)
6 -1.2 -1.2 0 0 0
-1.2 6 -1.2 0 0 0
-1.2 -1.2 6 0 0 0
0 0 0 21.2 0 0
0 0 0 0 21.2 0
0 0 0 0 0 21.2
Shear Modulus GV
56 GPa
Bulk Modulus KV
94 GPa
Shear Modulus GR
54 GPa
Bulk Modulus KR
94 GPa
Shear Modulus GVRH
55 GPa
Bulk Modulus KVRH
94 GPa
Elastic Anisotropy
0.18
Poisson's Ratio
0.25

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -0.40261 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.40261 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.40261
Piezoelectric Modulus ‖eijmax
0.23245 C/m2
Crystallographic Direction vmax
1.00000
1.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
18.75 0.00 0.00
0.00 18.75 0.00
0.00 0.00 18.75
Dielectric Tensor εij (total)
21.77 -0.00 -0.00
-0.00 21.77 -0.00
-0.00 -0.00 21.77
Polycrystalline dielectric constant εpoly
(electronic contribution)
18.75
Polycrystalline dielectric constant εpoly
(total)
21.77
Refractive Index n
4.33
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Ni_pv Y_sv Sb
Final Energy/Atom
-6.3581 eV
Corrected Energy
-19.0742 eV
-19.0742 eV = -19.0742 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105331

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)