material

Ca3Zn

ID:

mp-30485

DOI:

10.17188/1204890


Tags: High pressure experimental phase Calcium zinc (3/1)

Material Details

Final Magnetic Moment
-0.003 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.112 eV

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

Energy Above Hull / Atom
0.009 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
2.25 g/cm3

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

Decomposes To
Ca5Zn3 + Ca
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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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]
Ge (mp-32) <1 0 0> <0 1 0> 0.005 165.9
C (mp-66) <1 1 0> <0 1 0> 0.005 290.3
GaAs (mp-2534) <1 0 0> <0 1 0> 0.007 165.9
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.009 216.3
MgF2 (mp-1249) <1 0 1> <0 1 0> 0.011 290.3
ZnSe (mp-1190) <1 0 0> <0 1 0> 0.013 165.9
YVO4 (mp-19133) <0 0 1> <0 1 0> 0.022 207.3
SiC (mp-11714) <1 0 0> <0 1 0> 0.023 124.4
GaP (mp-2490) <1 0 0> <0 1 1> 0.026 272.6
Cu (mp-30) <1 0 0> <0 1 0> 0.027 207.3
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.029 216.3
LiAlO2 (mp-3427) <1 0 0> <0 1 0> 0.029 165.9
LiAlO2 (mp-3427) <1 1 1> <0 1 1> 0.030 272.6
CaF2 (mp-2741) <1 0 0> <0 1 1> 0.031 272.6
Mg (mp-153) <1 0 0> <0 1 0> 0.035 82.9
BaTiO3 (mp-5986) <1 1 1> <0 1 0> 0.035 290.3
Mg (mp-153) <1 1 1> <0 1 1> 0.042 272.6
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.047 162.2
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.052 140.5
ZnO (mp-2133) <1 0 0> <0 1 0> 0.052 207.3
LiF (mp-1138) <1 1 1> <0 1 0> 0.052 290.3
C (mp-66) <1 0 0> <0 1 0> 0.052 207.3
Ni (mp-23) <1 0 0> <0 0 1> 0.053 270.4
Mg (mp-153) <1 1 0> <0 1 0> 0.054 290.3
LaAlO3 (mp-2920) <1 0 0> <1 0 1> 0.055 144.7
Fe2O3 (mp-24972) <1 0 0> <1 1 0> 0.056 140.5
NdGaO3 (mp-3196) <0 0 1> <0 1 1> 0.059 272.6
LiGaO2 (mp-5854) <1 0 1> <0 1 1> 0.063 136.3
Al2O3 (mp-1143) <1 1 0> <0 0 1> 0.064 108.2
Si (mp-149) <1 0 0> <0 1 1> 0.067 272.6
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.068 216.3
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.068 290.3
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.068 290.3
CeO2 (mp-20194) <1 0 0> <0 1 1> 0.071 272.6
Al (mp-134) <1 0 0> <0 1 0> 0.072 82.9
GaN (mp-804) <1 0 0> <0 1 0> 0.079 82.9
ZrO2 (mp-2858) <1 0 0> <0 1 0> 0.080 290.3
GaTe (mp-542812) <1 0 1> <0 1 0> 0.080 290.3
ZnO (mp-2133) <0 0 1> <0 1 0> 0.081 331.7
TiO2 (mp-390) <1 1 1> <0 1 0> 0.082 165.9
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.086 324.5
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.086 324.5
BN (mp-984) <0 0 1> <0 0 1> 0.087 324.5
TiO2 (mp-390) <0 0 1> <0 1 0> 0.088 290.3
BaTiO3 (mp-5986) <1 0 0> <0 1 1> 0.089 68.1
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.089 324.5
Ag (mp-124) <1 0 0> <0 1 1> 0.092 68.1
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.094 324.5
AlN (mp-661) <0 0 1> <0 1 0> 0.095 331.7
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.097 216.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
33 18 16 0 0 0
18 30 19 0 0 0
16 19 30 0 0 0
0 0 0 15 0 0
0 0 0 0 11 0
0 0 0 0 0 8
Compliance Tensor Sij (10-12Pa-1)
46.2 -18.6 -13 0 0 0
-18.6 65.2 -32.4 0 0 0
-13 -32.4 61.8 0 0 0
0 0 0 67.2 0 0
0 0 0 0 89.6 0
0 0 0 0 0 129.1
Shear Modulus GV
9 GPa
Bulk Modulus KV
22 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
22 GPa
Shear Modulus GVRH
9 GPa
Bulk Modulus KVRH
22 GPa
Elastic Anisotropy
0.67
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mg6BC (mp-1017229) 0.7081 0.423 3
SrThBr6 (mp-29016) 0.7137 0.050 3
BaThBr6 (mp-570615) 0.6636 0.061 3
YbCl3 (mp-1025400) 0.5053 0.114 2
CeI3 (mp-1025426) 0.4356 0.000 2
LaI3 (mp-27979) 0.5202 0.000 2
Re3B (mp-15671) 0.4201 0.000 2
Tc3B (mp-1087495) 0.4763 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ca_sv Zn
Final Energy/Atom
-1.9463 eV
Corrected Energy
-15.5702 eV
-15.5702 eV = -15.5702 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 184359
  • 58948
Submitted by
User remarks:
  • High pressure experimental phase
  • Calcium zinc (3/1)

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)