material

YZn12

ID:

mp-30886

DOI:

10.17188/1205239


Tags: Yttrium zinc (1/12)

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
-0.173 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
7.03 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.008 277.9
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.011 317.6
InP (mp-20351) <1 0 0> <0 0 1> 0.015 317.6
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.015 79.4
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.021 158.8
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.023 317.6
GaN (mp-804) <0 0 1> <1 0 0> 0.025 277.9
Ni (mp-23) <1 1 1> <1 0 0> 0.026 277.9
Ni (mp-23) <1 0 0> <0 0 1> 0.027 158.8
GaN (mp-804) <1 0 1> <1 0 0> 0.028 324.2
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.036 79.4
AlN (mp-661) <0 0 1> <1 0 0> 0.039 324.2
LaF3 (mp-905) <1 1 1> <1 1 1> 0.039 102.9
GaN (mp-804) <1 1 0> <1 0 0> 0.043 231.6
Mg (mp-153) <1 0 1> <1 0 0> 0.048 324.2
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.049 65.5
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.056 317.6
GaN (mp-804) <1 0 0> <1 0 0> 0.057 185.3
LiGaO2 (mp-5854) <1 1 1> <1 0 1> 0.061 275.8
Te2W (mp-22693) <1 0 0> <1 1 0> 0.062 196.5
ZnO (mp-2133) <1 0 1> <1 1 0> 0.063 196.5
C (mp-48) <0 0 1> <1 0 0> 0.066 324.2
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.080 231.6
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.087 138.9
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.090 231.6
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.091 138.9
CdS (mp-672) <1 0 0> <1 1 0> 0.091 262.0
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.092 46.3
Au (mp-81) <1 0 0> <0 0 1> 0.094 158.8
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.096 277.9
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.098 231.6
ZrO2 (mp-2858) <0 1 1> <1 1 0> 0.099 196.5
BN (mp-984) <1 0 0> <1 1 0> 0.105 196.5
GaSe (mp-1943) <0 0 1> <1 0 0> 0.109 324.2
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.110 324.2
PbSe (mp-2201) <1 1 0> <1 0 1> 0.112 275.8
TiO2 (mp-390) <1 0 1> <1 0 1> 0.114 275.8
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.118 92.6
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.124 196.5
BaF2 (mp-1029) <1 1 1> <1 0 0> 0.128 138.9
TiO2 (mp-390) <1 1 1> <1 0 0> 0.129 324.2
GaSb (mp-1156) <1 1 0> <1 0 1> 0.129 275.8
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.135 327.5
Al (mp-134) <1 0 0> <1 0 0> 0.136 324.2
WS2 (mp-224) <0 0 1> <1 0 0> 0.137 277.9
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.138 277.9
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.140 46.3
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.146 275.8
CdSe (mp-2691) <1 1 0> <1 0 1> 0.147 275.8
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.152 138.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
126 48 48 0 0 0
48 163 34 0 0 0
48 34 163 0 0 -0
0 0 0 44 -0 0
0 0 0 -0 55 0
0 0 -0 0 0 55
Compliance Tensor Sij (10-12Pa-1)
9.7 -2.4 -2.4 0 0 0
-2.4 7 -0.8 0 0 0
-2.4 -0.8 7 0 0 0
0 0 0 22.6 0 0
0 0 0 0 18.3 0
0 0 0 0 0 18.3
Shear Modulus GV
52 GPa
Bulk Modulus KV
79 GPa
Shear Modulus GR
51 GPa
Bulk Modulus KR
79 GPa
Shear Modulus GVRH
52 GPa
Bulk Modulus KVRH
79 GPa
Elastic Anisotropy
0.13
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
26
U Values
--
Pseudopotentials
VASP PAW: Zn Y_sv
Final Energy/Atom
-1.8451 eV
Corrected Energy
-23.9868 eV
-23.9868 eV = -23.9868 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 653459
  • 106229

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)