material

MgZn2

ID:

mp-978269

DOI:

10.17188/1315884


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
Non-magnetic
Formation Energy / Atom
-0.121 eV

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

Energy Above Hull / Atom
0.006 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
5.08 g/cm3

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

Decomposes To
MgZn2
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
Fd3m [227]
Hall
F 4d 2 3 1d
Point Group
m3m
Crystal System
cubic

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]
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.000 274.0
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.001 54.8
BN (mp-984) <0 0 1> <1 1 1> 0.001 284.7
CdTe (mp-406) <1 0 0> <1 0 0> 0.002 219.2
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.005 284.7
InSb (mp-20012) <1 0 0> <1 0 0> 0.005 219.2
GaP (mp-2490) <1 0 0> <1 0 0> 0.006 274.0
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.007 94.9
GaN (mp-804) <1 1 0> <1 1 0> 0.009 232.5
KCl (mp-23193) <1 1 0> <1 1 0> 0.009 232.5
KCl (mp-23193) <1 1 1> <1 1 1> 0.009 284.7
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.011 109.6
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.014 274.0
Mg (mp-153) <1 1 0> <1 1 0> 0.018 232.5
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.021 77.5
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.025 274.0
MgO (mp-1265) <1 1 0> <1 1 0> 0.026 77.5
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.026 54.8
MgO (mp-1265) <1 1 1> <1 1 1> 0.026 94.9
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.030 232.5
C (mp-66) <1 1 0> <1 1 0> 0.032 310.0
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.033 219.2
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.036 284.7
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.040 94.9
Ni (mp-23) <1 0 0> <1 0 0> 0.043 109.6
C (mp-66) <1 1 1> <1 1 1> 0.045 284.7
LiF (mp-1138) <1 0 0> <1 0 0> 0.046 219.2
Ni (mp-23) <1 1 0> <1 1 0> 0.046 155.0
Al (mp-134) <1 0 0> <1 0 0> 0.057 274.0
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.061 109.6
WS2 (mp-224) <0 0 1> <1 1 0> 0.068 310.0
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.068 310.0
ZrO2 (mp-2858) <1 0 -1> <1 1 1> 0.072 284.7
PbS (mp-21276) <1 1 0> <1 1 0> 0.072 155.0
Cu (mp-30) <1 0 0> <1 0 0> 0.079 219.2
Cu (mp-30) <1 1 0> <1 1 0> 0.084 310.0
InP (mp-20351) <1 1 1> <1 1 0> 0.084 310.0
Mg (mp-153) <0 0 1> <1 1 0> 0.085 310.0
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.091 274.0
PbS (mp-21276) <1 1 1> <1 1 0> 0.094 310.0
Au (mp-81) <1 0 0> <1 0 0> 0.099 274.0
TePb (mp-19717) <1 0 0> <1 0 0> 0.102 219.2
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.109 219.2
Si (mp-149) <1 0 0> <1 0 0> 0.116 274.0
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.120 94.9
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.122 274.0
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.128 274.0
Mg (mp-153) <1 0 0> <1 0 0> 0.134 164.4
LaF3 (mp-905) <1 1 0> <1 0 0> 0.145 274.0
ZnO (mp-2133) <1 0 0> <1 0 0> 0.159 274.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
97 46 46 0 0 0
46 97 46 0 0 0
46 46 97 0 0 0
0 0 0 43 0 0
0 0 0 0 43 0
0 0 0 0 0 43
Compliance Tensor Sij (10-12Pa-1)
15 -4.9 -4.9 0 0 0
-4.9 15 -4.9 0 0 0
-4.9 -4.9 15 0 0 0
0 0 0 23.2 0 0
0 0 0 0 23.2 0
0 0 0 0 0 23.2
Shear Modulus GV
36 GPa
Bulk Modulus KV
63 GPa
Shear Modulus GR
34 GPa
Bulk Modulus KR
63 GPa
Shear Modulus GVRH
35 GPa
Bulk Modulus KVRH
63 GPa
Elastic Anisotropy
0.35
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
32
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Zn
Final Energy/Atom
-1.5000 eV
Corrected Energy
-9.0003 eV
-9.0003 eV = -9.0003 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)