material

CaZn2

ID:

mp-1725

DOI:

10.17188/1192414


Tags: Calcium 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
-0.300 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
4.42 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]
AlN (mp-661) <0 0 1> <1 1 0> 0.014 263.7
GaSe (mp-1943) <0 0 1> <1 1 0> 0.018 263.7
AlN (mp-661) <1 0 1> <1 0 1> 0.018 196.4
WSe2 (mp-1821) <1 1 1> <1 1 0> 0.019 263.7
TiO2 (mp-390) <0 0 1> <0 1 0> 0.021 174.0
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.034 271.2
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.034 339.0
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.035 222.4
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.036 222.4
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.037 271.2
TiO2 (mp-2657) <1 1 0> <0 1 0> 0.039 174.0
ZrO2 (mp-2858) <1 0 -1> <0 1 1> 0.042 145.8
C (mp-48) <1 0 1> <0 0 1> 0.044 237.3
CdWO4 (mp-19387) <1 0 0> <0 1 0> 0.046 278.5
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.058 280.0
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.061 56.0
Ni (mp-23) <1 1 0> <0 1 1> 0.066 242.9
SiC (mp-11714) <0 0 1> <0 0 1> 0.075 271.2
AlN (mp-661) <1 1 1> <0 1 0> 0.079 313.3
GaN (mp-804) <1 1 1> <0 0 1> 0.079 271.2
SiC (mp-7631) <0 0 1> <0 0 1> 0.080 271.2
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.081 339.0
ZnTe (mp-2176) <1 1 1> <1 0 0> 0.083 336.0
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.084 263.7
LiF (mp-1138) <1 1 1> <1 1 0> 0.084 263.7
CdS (mp-672) <0 0 1> <1 0 0> 0.091 280.0
InAs (mp-20305) <1 1 1> <1 0 0> 0.093 336.0
SiC (mp-11714) <1 0 1> <0 1 1> 0.100 97.2
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.107 101.7
ZrO2 (mp-2858) <0 1 0> <0 1 1> 0.110 340.1
YAlO3 (mp-3792) <0 1 0> <1 0 1> 0.114 196.4
Ag (mp-124) <1 0 0> <1 0 0> 0.115 224.0
BN (mp-984) <1 0 1> <0 0 1> 0.122 237.3
TiO2 (mp-390) <1 0 1> <0 1 1> 0.126 242.9
Te2Mo (mp-602) <1 1 0> <0 1 0> 0.130 278.5
TeO2 (mp-2125) <0 1 1> <0 0 1> 0.135 305.1
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.136 339.0
Au (mp-81) <1 0 0> <1 0 0> 0.137 224.0
KCl (mp-23193) <1 1 0> <0 1 1> 0.138 291.5
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.138 224.0
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.141 197.8
CdS (mp-672) <1 1 0> <0 0 1> 0.142 101.7
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.143 305.1
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.148 130.9
Mg (mp-153) <1 0 1> <0 1 0> 0.153 278.5
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.155 224.0
BN (mp-984) <1 1 0> <1 1 0> 0.157 65.9
Ni (mp-23) <1 0 0> <1 0 1> 0.159 261.8
LiTaO3 (mp-3666) <1 0 0> <0 1 1> 0.164 145.8
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.168 67.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
83 29 14 0 0 0
29 69 32 0 0 0
14 32 100 0 0 0
0 0 0 29 0 0
0 0 0 0 16 0
0 0 0 0 0 22
Compliance Tensor Sij (10-12Pa-1)
14 -5.8 -0.1 0 0 0
-5.8 19.4 -5.5 0 0 0
-0.1 -5.5 11.7 0 0 0
0 0 0 34.9 0 0
0 0 0 0 61.5 0
0 0 0 0 0 45.3
Shear Modulus GV
25 GPa
Bulk Modulus KV
45 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
44 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
45 GPa
Elastic Anisotropy
0.49
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
84
U Values
--
Pseudopotentials
VASP PAW: Ca_sv Zn
Final Energy/Atom
-1.8144 eV
Corrected Energy
-10.8863 eV
-10.8863 eV = -10.8863 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 58945
  • 418971

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)