material

Ca(ZnSb)2

ID:

mp-7429

DOI:

10.17188/1287969


Tags: Antimony calcium zinc (2:1:2)

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
-0.448 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
5.25 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
SiC (mp-7631) <0 0 1> <0 0 1> 0.000 157.6
GaP (mp-2490) <1 1 1> <0 0 1> 0.000 52.5
SiC (mp-11714) <0 0 1> <0 0 1> 0.000 157.6
C (mp-48) <1 1 0> <1 1 0> 0.002 233.2
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.002 174.9
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.003 227.6
CdTe (mp-406) <1 1 1> <0 0 1> 0.005 227.6
GaP (mp-2490) <1 0 0> <0 0 1> 0.005 332.7
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.005 52.5
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.006 227.6
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.006 227.6
InSb (mp-20012) <1 1 1> <0 0 1> 0.009 227.6
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.010 168.3
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.015 201.9
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.019 70.0
ZnO (mp-2133) <0 0 1> <0 0 1> 0.019 122.6
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.019 332.7
GaAs (mp-2534) <1 1 1> <0 0 1> 0.019 227.6
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.020 302.9
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.021 235.6
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.031 116.6
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.032 210.1
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.033 189.7
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.033 332.7
GaN (mp-804) <0 0 1> <1 0 1> 0.043 189.7
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.047 341.5
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.047 151.8
Mg (mp-153) <1 0 0> <1 0 1> 0.047 265.6
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.049 302.9
LiNbO3 (mp-3731) <1 0 1> <1 1 0> 0.051 233.2
Ge (mp-32) <1 1 1> <0 0 1> 0.056 227.6
KCl (mp-23193) <1 1 1> <0 0 1> 0.062 70.0
C (mp-48) <1 0 0> <1 1 0> 0.066 58.3
KCl (mp-23193) <1 0 0> <1 0 0> 0.066 201.9
AlN (mp-661) <1 1 1> <0 0 1> 0.066 227.6
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.068 70.0
Ni (mp-23) <1 0 0> <1 0 0> 0.070 336.6
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.073 280.2
BN (mp-984) <1 0 0> <1 1 0> 0.076 58.3
Bi2Te3 (mp-34202) <1 0 0> <0 0 1> 0.077 140.1
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.078 134.6
YAlO3 (mp-3792) <1 1 1> <1 0 1> 0.080 189.7
CsI (mp-614603) <1 1 0> <1 1 0> 0.083 174.9
SiO2 (mp-6930) <0 0 1> <1 0 1> 0.087 151.8
Si (mp-149) <1 1 1> <0 0 1> 0.092 52.5
NaCl (mp-22862) <1 1 1> <0 0 1> 0.093 227.6
LaF3 (mp-905) <1 0 0> <1 0 0> 0.094 269.3
C (mp-66) <1 1 0> <1 0 0> 0.096 269.3
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.098 52.5
ZnO (mp-2133) <1 1 0> <0 0 1> 0.101 210.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
87 29 23 2 0 0
29 87 23 -2 -0 0
23 23 71 0 0 0
2 -2 0 11 0 -0
0 -0 0 0 11 2
0 0 0 -0 2 29
Compliance Tensor Sij (10-12Pa-1)
13.7 -3.8 -3.3 -2.8 0 0
-3.8 13.7 -3.3 2.8 0 0
-3.3 -3.3 16.3 0 0 0
-2.8 2.8 0 90.4 0 0
0 0 0 0 90.4 -5.6
0 0 0 0 -5.6 34.9
Shear Modulus GV
22 GPa
Bulk Modulus KV
44 GPa
Shear Modulus GR
17 GPa
Bulk Modulus KR
43 GPa
Shear Modulus GVRH
19 GPa
Bulk Modulus KVRH
44 GPa
Elastic Anisotropy
1.21
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
35
U Values
--
Pseudopotentials
VASP PAW: Ca_sv Zn Sb
Final Energy/Atom
-3.0065 eV
Corrected Energy
-15.0327 eV
-15.0327 eV = -15.0327 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 12150

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)