material

SrZn2

ID:

mp-13365

DOI:

10.17188/1189546


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
Unknown
Formation Energy / Atom
-0.190 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.050 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
5.24 g/cm3

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

Decomposes To
SrZn2
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.000 366.3
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.001 91.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.002 122.1
Al (mp-134) <1 1 1> <0 0 1> 0.002 366.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.007 274.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.007 274.7
KCl (mp-23193) <1 1 1> <0 0 1> 0.008 213.7
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.011 279.8
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.013 274.7
YVO4 (mp-19133) <1 1 0> <1 1 1> 0.013 196.3
Mg (mp-153) <1 0 1> <0 0 1> 0.014 244.2
AlN (mp-661) <0 0 1> <0 0 1> 0.019 213.7
Ni (mp-23) <1 1 1> <0 0 1> 0.022 274.7
LaF3 (mp-905) <1 0 1> <1 1 0> 0.024 279.8
Mg (mp-153) <0 0 1> <0 0 1> 0.025 274.7
Cu (mp-30) <1 1 1> <0 0 1> 0.031 91.6
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.034 269.3
GaN (mp-804) <0 0 1> <0 0 1> 0.034 274.7
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.036 269.3
Au (mp-81) <1 1 1> <0 0 1> 0.045 30.5
Ga2O3 (mp-886) <0 1 0> <0 0 1> 0.046 213.7
BN (mp-984) <1 0 0> <1 0 0> 0.046 215.4
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.051 213.7
Ag (mp-124) <1 1 0> <0 0 1> 0.056 122.1
PbS (mp-21276) <1 0 0> <1 0 0> 0.057 107.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.060 161.6
C (mp-48) <0 0 1> <1 0 0> 0.065 215.4
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.066 309.5
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.067 323.1
Au (mp-81) <1 0 0> <0 0 1> 0.068 335.8
Mg (mp-153) <1 1 1> <1 0 0> 0.068 269.3
TiO2 (mp-390) <0 0 1> <1 0 0> 0.071 215.4
Au (mp-81) <1 1 0> <0 0 1> 0.072 122.1
SiC (mp-8062) <1 0 0> <1 0 0> 0.073 323.1
Al (mp-134) <1 0 0> <1 0 0> 0.076 161.6
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.079 279.8
ZnO (mp-2133) <1 0 1> <1 0 0> 0.080 215.4
GaP (mp-2490) <1 1 1> <0 0 1> 0.081 213.7
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.082 122.1
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.086 215.4
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.088 274.7
Ag (mp-124) <1 1 1> <0 0 1> 0.089 30.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.090 161.6
TiO2 (mp-390) <1 0 1> <1 1 1> 0.091 196.3
KCl (mp-23193) <1 0 0> <1 0 0> 0.093 161.6
Ni (mp-23) <1 0 0> <0 0 1> 0.096 274.7
SiC (mp-7631) <0 0 1> <1 0 1> 0.102 309.5
SiC (mp-11714) <0 0 1> <1 0 1> 0.104 309.5
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.104 215.4
BN (mp-984) <0 0 1> <1 0 1> 0.110 185.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
57 22 21 -0 -0 0
22 57 21 -0 -0 -0
21 21 78 -0 -0 0
0 0 -0 19 -0 -0
-0 0 -0 -0 19 0
0 0 0 0 0 18
Compliance Tensor Sij (10-12Pa-1)
21.7 -6.7 -4.1 0 0 0
-6.7 21.7 -4.1 0 0 0
-4.1 -4.1 15 0 0 0
0 0 0 52.9 0 0
0 0 0 0 52.9 0
0 0 0 0 0 56.7
Shear Modulus GV
20 GPa
Bulk Modulus KV
36 GPa
Shear Modulus GR
19 GPa
Bulk Modulus KR
35 GPa
Shear Modulus GVRH
19 GPa
Bulk Modulus KVRH
35 GPa
Elastic Anisotropy
0.12
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: Zn Sr_sv
Final Energy/Atom
-1.5994 eV
Corrected Energy
-19.1934 eV
-19.1934 eV = -19.1934 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 246194

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)