material

CaZn

ID:

mp-30483

DOI:

10.17188/1204889


Tags: Calcium 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
-0.247 eV

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

Energy Above Hull / Atom
0.002 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
3.27 g/cm3

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

Decomposes To
CaZn
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
Cmcm [63]
Hall
-C 2c 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]
LiF (mp-1138) <1 0 0> <0 1 0> 0.003 149.9
Si (mp-149) <1 0 0> <0 1 0> 0.004 149.9
CeO2 (mp-20194) <1 0 0> <0 1 0> 0.005 149.9
LiGaO2 (mp-5854) <1 0 1> <0 1 0> 0.005 224.8
TeO2 (mp-2125) <1 0 0> <0 1 1> 0.006 211.2
LiF (mp-1138) <1 1 0> <0 1 1> 0.007 211.2
NdGaO3 (mp-3196) <1 1 0> <0 1 0> 0.010 243.6
SiO2 (mp-6930) <1 1 1> <0 1 0> 0.012 262.3
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.013 197.5
Mg (mp-153) <1 1 0> <0 0 1> 0.016 345.6
Cu (mp-30) <1 1 0> <0 1 1> 0.017 316.8
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.018 72.5
LiGaO2 (mp-5854) <1 0 0> <0 1 0> 0.019 281.0
LiF (mp-1138) <1 1 1> <0 0 1> 0.019 345.6
BN (mp-984) <0 0 1> <0 1 0> 0.021 131.1
Cu (mp-30) <1 0 0> <0 1 0> 0.023 168.6
Ni (mp-23) <1 1 0> <0 1 0> 0.023 262.3
TiO2 (mp-390) <1 0 1> <0 1 0> 0.023 318.5
Mg (mp-153) <1 1 1> <0 1 0> 0.027 149.9
YVO4 (mp-19133) <1 0 1> <0 1 0> 0.028 281.0
C (mp-48) <1 0 0> <1 1 1> 0.030 289.8
C (mp-48) <0 0 1> <0 1 1> 0.031 52.8
InAs (mp-20305) <1 1 1> <0 0 1> 0.036 197.5
LiAlO2 (mp-3427) <0 0 1> <0 1 0> 0.037 243.6
MgAl2O4 (mp-3536) <1 1 0> <1 0 1> 0.040 280.0
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.041 197.5
GaP (mp-2490) <1 0 0> <0 1 0> 0.042 149.9
SrTiO3 (mp-4651) <1 0 0> <0 1 0> 0.043 356.0
SiO2 (mp-6930) <1 1 0> <0 1 0> 0.046 337.2
CaCO3 (mp-3953) <1 1 0> <0 1 0> 0.048 149.9
GdScO3 (mp-5690) <0 1 0> <0 1 0> 0.054 356.0
SiC (mp-7631) <1 0 0> <0 1 0> 0.054 93.7
Te2Mo (mp-602) <1 1 0> <1 0 1> 0.056 280.0
SiC (mp-11714) <0 0 1> <0 1 0> 0.057 131.1
Ni (mp-23) <1 1 1> <0 1 1> 0.058 105.6
SiC (mp-7631) <0 0 1> <0 1 0> 0.061 131.1
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.062 246.9
CsI (mp-614603) <1 0 0> <0 1 0> 0.065 243.6
GaN (mp-804) <1 1 0> <1 0 0> 0.069 347.3
CaF2 (mp-2741) <1 0 0> <0 1 0> 0.071 149.9
C (mp-66) <1 0 0> <0 1 0> 0.072 168.6
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.072 345.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.074 148.1
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.074 246.9
Ge (mp-32) <1 0 0> <0 1 0> 0.076 168.6
GaN (mp-804) <1 0 0> <0 1 0> 0.084 187.3
Al2O3 (mp-1143) <1 0 0> <0 1 1> 0.085 316.8
Al (mp-134) <1 1 0> <0 1 1> 0.086 211.2
Te2Mo (mp-602) <1 1 1> <0 1 0> 0.087 93.7
BaTiO3 (mp-5986) <1 0 1> <0 1 1> 0.088 211.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
51 26 30 0 0 0
26 45 25 0 0 0
30 25 36 0 0 0
0 0 0 16 0 0
0 0 0 0 26 0
0 0 0 0 0 16
Compliance Tensor Sij (10-12Pa-1)
39.8 -8.1 -27 0 0 0
-8.1 38.4 -20.4 0 0 0
-27 -20.4 64.4 0 0 0
0 0 0 62.6 0 0
0 0 0 0 38.4 0
0 0 0 0 0 62.1
Shear Modulus GV
15 GPa
Bulk Modulus KV
33 GPa
Shear Modulus GR
12 GPa
Bulk Modulus KR
32 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
32 GPa
Elastic Anisotropy
1.43
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
96
U Values
--
Pseudopotentials
VASP PAW: Ca_sv Zn
Final Energy/Atom
-1.8828 eV
Corrected Energy
-7.5312 eV
-7.5312 eV = -7.5312 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58944
  • 619634

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)