material

SrZn2

ID:

mp-569426

DOI:

10.17188/1275094


Tags: Strontium zinc (1/2)

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
-0.240 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
4.96 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
Imma [74]
Hall
-I 2b 2
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]
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.000 61.2
CaF2 (mp-2741) <1 1 0> <1 0 1> 0.000 214.9
GaP (mp-2490) <1 1 0> <1 0 1> 0.002 214.9
InAs (mp-20305) <1 0 0> <1 0 0> 0.003 305.9
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.004 305.9
Mg (mp-153) <1 1 1> <1 1 1> 0.004 242.6
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.009 305.9
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.010 61.2
CaCO3 (mp-3953) <0 0 1> <1 1 0> 0.010 287.0
C (mp-66) <1 1 1> <1 1 0> 0.012 287.0
YAlO3 (mp-3792) <0 1 1> <1 0 1> 0.015 143.3
Ni (mp-23) <1 0 0> <1 0 0> 0.015 61.2
ZnO (mp-2133) <1 0 0> <0 0 1> 0.016 261.0
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.016 244.7
TiO2 (mp-390) <0 0 1> <1 0 0> 0.018 244.7
LiF (mp-1138) <1 1 0> <0 0 1> 0.019 261.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.020 305.9
NdGaO3 (mp-3196) <0 1 0> <1 0 1> 0.022 214.9
GaP (mp-2490) <1 0 0> <1 0 0> 0.023 61.2
Al2O3 (mp-1143) <0 0 1> <0 1 1> 0.025 158.6
GaN (mp-804) <1 1 1> <1 1 1> 0.025 242.6
CsI (mp-614603) <1 1 0> <0 0 1> 0.027 261.0
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.033 186.5
CdSe (mp-2691) <1 0 0> <1 0 0> 0.033 305.9
CsI (mp-614603) <1 0 0> <1 0 0> 0.034 61.2
AlN (mp-661) <0 0 1> <0 0 1> 0.035 298.3
Mg (mp-153) <1 0 0> <0 0 1> 0.040 149.2
C (mp-48) <0 0 1> <0 0 1> 0.046 335.6
GaSb (mp-1156) <1 0 0> <1 0 0> 0.047 305.9
SiO2 (mp-6930) <0 0 1> <1 1 0> 0.047 287.0
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.050 242.6
WS2 (mp-224) <1 1 0> <0 1 1> 0.055 158.6
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.055 261.0
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.058 244.7
BN (mp-984) <1 0 0> <1 0 1> 0.060 214.9
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.061 61.2
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.063 186.5
AlN (mp-661) <1 0 1> <0 0 1> 0.066 335.6
PbSe (mp-2201) <1 0 0> <1 0 0> 0.066 305.9
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.068 335.6
C (mp-66) <1 0 0> <0 1 1> 0.078 264.4
Si (mp-149) <1 1 0> <1 0 1> 0.079 214.9
BN (mp-984) <0 0 1> <0 0 1> 0.080 261.0
MgO (mp-1265) <1 1 1> <1 1 0> 0.080 287.0
CdS (mp-672) <0 0 1> <1 1 1> 0.082 242.6
CeO2 (mp-20194) <1 1 0> <1 0 1> 0.084 214.9
Te2Mo (mp-602) <1 1 0> <0 0 1> 0.084 186.5
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.087 261.0
GaN (mp-804) <1 0 0> <0 0 1> 0.092 149.2
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.094 61.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
62 22 16 0 0 0
22 47 29 0 0 0
16 29 74 0 0 0
0 0 0 19 0 -0
0 0 0 0 7 0
0 0 0 -0 0 18
Compliance Tensor Sij (10-12Pa-1)
19.5 -8.8 -0.7 0 0 0
-8.8 31.6 -10.4 0 0 0
-0.7 -10.4 17.8 0 0 0
0 0 0 52 0 0
0 0 0 0 143.5 0
0 0 0 0 0 56
Shear Modulus GV
17 GPa
Bulk Modulus KV
35 GPa
Shear Modulus GR
14 GPa
Bulk Modulus KR
35 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
35 GPa
Elastic Anisotropy
1.15
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
63
U Values
--
Pseudopotentials
VASP PAW: Sr_sv Zn
Final Energy/Atom
-1.6493 eV
Corrected Energy
-9.8961 eV
-9.8961 eV = -9.8961 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 106113

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)