material

SrZn5

ID:

mp-638

DOI:

10.17188/1279723


Tags: Strontium zinc (1/5) - HT-phase Strontium zinc (1/5) - HT

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
-0.204 eV

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

Energy Above Hull / Atom
0.014 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
5.99 g/cm3

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

Decomposes To
SrZn5
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
P6/mmm [191]
Hall
-P 6 2
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]
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.000 325.7
LiGaO2 (mp-5854) <0 1 1> <1 1 1> 0.007 344.7
SiC (mp-7631) <0 0 1> <0 0 1> 0.016 108.6
BN (mp-984) <1 0 1> <1 0 0> 0.017 260.9
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.018 118.6
SiC (mp-11714) <0 0 1> <0 0 1> 0.019 108.6
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.024 54.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.027 205.4
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.027 284.6
CdWO4 (mp-19387) <0 0 1> <1 1 1> 0.029 246.2
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.032 189.8
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.032 189.8
Cu (mp-30) <1 1 0> <1 1 1> 0.034 147.7
GaN (mp-804) <0 0 1> <0 0 1> 0.034 27.1
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.035 252.3
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.042 332.1
CdS (mp-672) <1 0 1> <1 0 0> 0.045 260.9
C (mp-66) <1 0 0> <1 0 0> 0.047 189.8
CdS (mp-672) <0 0 1> <0 0 1> 0.051 108.6
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.054 325.7
LiF (mp-1138) <1 0 0> <1 0 1> 0.055 252.3
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.059 23.7
AlN (mp-661) <1 1 1> <1 1 0> 0.059 287.6
InSb (mp-20012) <1 0 0> <1 0 0> 0.074 355.8
Te2W (mp-22693) <0 1 0> <1 0 0> 0.075 213.5
CsI (mp-614603) <1 1 1> <0 0 1> 0.076 108.6
WS2 (mp-224) <1 1 0> <1 0 0> 0.077 237.2
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.078 189.8
MoS2 (mp-1434) <1 1 0> <1 0 0> 0.080 118.6
MoS2 (mp-1434) <1 0 0> <1 1 0> 0.080 205.4
AlN (mp-661) <0 0 1> <0 0 1> 0.081 108.6
SiC (mp-8062) <1 0 0> <1 1 0> 0.081 287.6
CdWO4 (mp-19387) <0 1 1> <1 1 1> 0.085 246.2
Ag (mp-124) <1 1 1> <1 1 1> 0.087 147.7
InP (mp-20351) <1 0 0> <1 1 0> 0.088 246.5
NdGaO3 (mp-3196) <1 1 1> <1 1 0> 0.089 205.4
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.089 189.8
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.090 190.0
C (mp-48) <1 1 0> <1 1 0> 0.091 164.3
Cu (mp-30) <1 1 1> <1 1 1> 0.098 344.7
YVO4 (mp-19133) <1 1 0> <1 1 1> 0.099 197.0
Mg (mp-153) <0 0 1> <1 0 0> 0.100 71.2
PbS (mp-21276) <1 1 1> <1 0 0> 0.100 189.8
WS2 (mp-224) <1 0 0> <1 0 1> 0.101 180.2
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.102 260.9
C (mp-48) <0 0 1> <1 0 0> 0.105 166.0
CdWO4 (mp-19387) <1 1 1> <1 1 0> 0.108 205.4
YVO4 (mp-19133) <1 1 1> <1 1 1> 0.109 246.2
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.110 237.2
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.112 81.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
81 38 30 0 0 0
38 81 30 0 0 0
30 30 124 0 0 0
0 0 0 37 0 0
0 0 0 0 37 0
0 0 0 0 0 22
Compliance Tensor Sij (10-12Pa-1)
16.3 -6.8 -2.3 0 0 0
-6.8 16.3 -2.3 0 0 0
-2.3 -2.3 9.1 0 0 0
0 0 0 27.2 0 0
0 0 0 0 27.2 0
0 0 0 0 0 46.3
Shear Modulus GV
32 GPa
Bulk Modulus KV
53 GPa
Shear Modulus GR
29 GPa
Bulk Modulus KR
52 GPa
Shear Modulus GVRH
30 GPa
Bulk Modulus KVRH
53 GPa
Elastic Anisotropy
0.45
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Zn Sr_sv
Final Energy/Atom
-1.5447 eV
Corrected Energy
-9.2683 eV
-9.2683 eV = -9.2683 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 106114
  • 418615

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)