material

SrZn

ID:

mp-12724

DOI:

10.17188/1189144


Tags: Strontium 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
-0.200 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
3.95 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]
Te2Mo (mp-602) <1 0 1> <1 1 0> 0.004 279.0
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.004 144.9
GaN (mp-804) <1 0 0> <1 1 1> 0.007 151.1
Mg (mp-153) <1 1 0> <0 1 1> 0.010 345.5
Mg (mp-153) <1 0 0> <1 1 1> 0.012 151.1
Ni (mp-23) <1 0 0> <0 1 0> 0.013 159.8
GdScO3 (mp-5690) <1 1 0> <0 1 0> 0.013 319.6
InP (mp-20351) <1 0 0> <0 1 0> 0.013 319.6
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.013 79.9
LiF (mp-1138) <1 1 0> <0 0 1> 0.019 260.9
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 0.021 231.9
CsI (mp-614603) <1 1 0> <0 0 1> 0.022 87.0
Mg (mp-153) <0 0 1> <0 1 1> 0.024 246.8
Cu (mp-30) <1 0 0> <0 1 1> 0.027 197.4
ZrO2 (mp-2858) <1 0 0> <0 1 1> 0.035 345.5
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.036 87.0
ZnO (mp-2133) <1 1 0> <1 1 1> 0.037 151.1
GaP (mp-2490) <1 1 1> <1 1 0> 0.039 209.3
GaN (mp-804) <1 1 1> <0 1 1> 0.039 246.8
GaN (mp-804) <0 0 1> <0 0 1> 0.042 144.9
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.046 202.9
SiC (mp-11714) <1 0 0> <1 1 0> 0.047 279.0
TeO2 (mp-2125) <0 0 1> <0 1 0> 0.047 159.8
CaF2 (mp-2741) <1 1 1> <1 1 0> 0.049 209.3
BaTiO3 (mp-5986) <1 1 1> <0 1 0> 0.049 319.6
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.049 115.9
Ni (mp-23) <1 1 1> <1 1 0> 0.049 279.0
CsI (mp-614603) <1 0 0> <0 1 1> 0.050 246.8
ZrO2 (mp-2858) <1 0 -1> <0 1 0> 0.050 359.5
BaF2 (mp-1029) <1 0 0> <0 1 1> 0.051 197.4
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.052 231.9
CdS (mp-672) <1 1 0> <1 1 1> 0.054 151.1
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.055 279.0
GaP (mp-2490) <1 1 0> <0 0 1> 0.057 87.0
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.061 228.7
NaCl (mp-22862) <1 0 0> <0 1 0> 0.062 159.8
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.062 87.0
Te2W (mp-22693) <1 0 1> <0 0 1> 0.062 202.9
Si (mp-149) <1 1 1> <1 1 0> 0.063 209.3
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.065 115.9
CeO2 (mp-20194) <1 1 1> <1 1 0> 0.066 209.3
DyScO3 (mp-31120) <0 1 1> <1 0 1> 0.066 320.6
Y3Fe5O12 (mp-19648) <1 0 0> <0 1 0> 0.067 159.8
CdS (mp-672) <0 0 1> <1 0 0> 0.068 228.7
MgO (mp-1265) <1 1 0> <1 0 0> 0.069 228.7
PbS (mp-21276) <1 0 0> <0 1 0> 0.071 319.6
SrTiO3 (mp-4651) <1 1 0> <0 1 1> 0.072 246.8
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.073 318.8
MgO (mp-1265) <1 1 1> <1 1 0> 0.073 279.0
GaSe (mp-1943) <0 0 1> <0 1 0> 0.074 239.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
32 17 18 0 0 0
17 32 22 0 0 0
18 22 40 0 0 0
0 0 0 10 0 0
0 0 0 0 10 0
0 0 0 0 0 9
Compliance Tensor Sij (10-12Pa-1)
47.2 -16.3 -12.5 0 0 0
-16.3 55.9 -23.6 0 0 0
-12.5 -23.6 43.7 0 0 0
0 0 0 96.3 0 0
0 0 0 0 102.1 0
0 0 0 0 0 112.2
Shear Modulus GV
9 GPa
Bulk Modulus KV
24 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
24 GPa
Shear Modulus GVRH
9 GPa
Bulk Modulus KVRH
24 GPa
Elastic Anisotropy
0.17
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: Zn Sr_sv
Final Energy/Atom
-1.6785 eV
Corrected Energy
-13.4284 eV
-13.4284 eV = -13.4284 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 54980
  • 652893

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)