material

YZn

ID:

mp-2516

DOI:

10.17188/1200539


Tags: Yttrium zinc (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
-0.355 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
5.56 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
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]
CdSe (mp-2691) <1 1 0> <1 1 0> 0.000 54.5
CdSe (mp-2691) <1 1 1> <1 1 1> 0.000 66.8
TiO2 (mp-390) <0 0 1> <1 0 0> 0.001 115.7
GaSb (mp-1156) <1 1 0> <1 1 0> 0.004 54.5
GaSb (mp-1156) <1 1 1> <1 1 1> 0.004 66.8
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.005 64.3
Si (mp-149) <1 1 1> <1 1 1> 0.005 155.9
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.005 64.3
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.006 155.9
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.011 66.8
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.011 66.8
GaSe (mp-1943) <1 0 0> <1 0 0> 0.012 270.0
CaCO3 (mp-3953) <1 0 1> <1 0 0> 0.014 90.0
SiC (mp-7631) <1 1 0> <1 1 0> 0.014 163.6
SiC (mp-8062) <1 1 0> <1 1 0> 0.015 54.5
PbSe (mp-2201) <1 1 0> <1 1 0> 0.015 54.5
PbSe (mp-2201) <1 1 1> <1 1 1> 0.015 66.8
WS2 (mp-224) <1 0 1> <1 0 0> 0.017 231.4
C (mp-66) <1 0 0> <1 0 0> 0.017 12.9
C (mp-66) <1 1 0> <1 1 0> 0.019 18.2
InP (mp-20351) <1 0 0> <1 0 0> 0.019 321.4
C (mp-66) <1 1 1> <1 1 1> 0.019 22.3
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.027 22.3
NaCl (mp-22862) <1 0 0> <1 0 0> 0.030 64.3
GaSe (mp-1943) <0 0 1> <1 1 1> 0.034 89.1
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.034 54.5
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.035 66.8
PbS (mp-21276) <1 0 0> <1 0 0> 0.040 321.4
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.043 218.5
InAs (mp-20305) <1 1 0> <1 1 0> 0.044 54.5
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.044 163.6
InAs (mp-20305) <1 1 1> <1 1 1> 0.045 66.8
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.048 54.5
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.049 77.1
Ag (mp-124) <1 1 0> <1 1 0> 0.050 72.7
CdS (mp-672) <1 0 0> <1 1 0> 0.052 200.0
Ag (mp-124) <1 1 1> <1 1 1> 0.052 89.1
GaSb (mp-1156) <1 0 0> <1 1 0> 0.053 272.7
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.058 192.8
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.058 64.3
GaP (mp-2490) <1 1 1> <1 1 1> 0.062 155.9
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.062 289.5
AlN (mp-661) <1 1 0> <1 1 0> 0.064 54.5
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.065 64.3
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.065 115.7
BN (mp-984) <1 1 1> <1 1 0> 0.067 272.7
CdSe (mp-2691) <1 0 0> <1 1 0> 0.069 272.7
ZnO (mp-2133) <1 1 1> <1 1 0> 0.082 127.3
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.093 109.1
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.096 145.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
83 48 48 0 0 0
48 83 48 0 0 0
48 48 83 0 0 0
0 0 0 41 0 0
0 0 0 0 41 0
0 0 0 0 0 41
Compliance Tensor Sij (10-12Pa-1)
20.9 -7.6 -7.6 0 0 0
-7.6 20.9 -7.6 0 0 0
-7.6 -7.6 20.9 0 0 0
0 0 0 24.2 0 0
0 0 0 0 24.2 0
0 0 0 0 0 24.2
Shear Modulus GV
32 GPa
Bulk Modulus KV
60 GPa
Shear Modulus GR
27 GPa
Bulk Modulus KR
60 GPa
Shear Modulus GVRH
29 GPa
Bulk Modulus KVRH
60 GPa
Elastic Anisotropy
0.94
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Zn Y_sv
Final Energy/Atom
-4.2256 eV
Corrected Energy
-8.4512 eV
-8.4512 eV = -8.4512 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 653464
  • 653468
  • 653460
  • 653454
  • 653455

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)