material

MgZn

ID:

mp-978268

DOI:

10.17188/1315883


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
-0.084 eV

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

Energy Above Hull / Atom
0.029 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
4.10 g/cm3

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

Decomposes To
Mg + Mg21Zn25
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
Pmma [51]
Hall
-P 2a 2a
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.001 102.6
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.013 184.5
Ni (mp-23) <1 1 0> <1 0 0> 0.014 69.2
Te2W (mp-22693) <1 0 0> <0 0 1> 0.017 293.2
CdTe (mp-406) <1 0 0> <1 0 1> 0.018 218.6
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.018 234.6
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.019 54.7
Fe3O4 (mp-19306) <1 1 0> <1 0 0> 0.022 207.5
CdS (mp-672) <1 0 0> <0 1 1> 0.023 85.6
InSb (mp-20012) <1 0 0> <1 0 1> 0.023 218.6
LiAlO2 (mp-3427) <1 0 1> <0 1 0> 0.023 171.5
CdS (mp-672) <1 1 0> <0 1 1> 0.024 149.8
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.025 44.0
TePb (mp-19717) <1 1 0> <1 0 0> 0.026 184.5
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.027 219.9
AlN (mp-661) <0 0 1> <0 0 1> 0.027 102.6
MoSe2 (mp-1634) <1 0 1> <0 1 0> 0.028 155.9
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.029 175.9
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.029 219.9
ZrO2 (mp-2858) <1 0 -1> <0 1 1> 0.034 107.0
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.035 164.0
PbSe (mp-2201) <1 0 0> <0 0 1> 0.043 117.3
Ni (mp-23) <1 0 0> <0 0 1> 0.043 73.3
YVO4 (mp-19133) <1 1 0> <0 0 1> 0.044 322.6
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.048 219.9
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.048 190.6
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.049 190.6
C (mp-48) <1 0 0> <0 1 0> 0.050 78.0
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.051 139.2
PbS (mp-21276) <1 1 1> <1 1 0> 0.052 250.5
Fe2O3 (mp-24972) <1 1 0> <1 0 1> 0.054 245.9
MgO (mp-1265) <1 1 0> <1 0 0> 0.054 207.5
Te2W (mp-22693) <0 0 1> <0 1 0> 0.057 155.9
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.057 222.7
GaSb (mp-1156) <1 0 0> <0 0 1> 0.058 117.3
CdWO4 (mp-19387) <0 1 1> <0 1 0> 0.058 202.7
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.058 117.3
Au (mp-81) <1 0 0> <0 0 1> 0.060 88.0
LiNbO3 (mp-3731) <1 0 0> <1 1 0> 0.061 222.7
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.064 263.9
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.064 27.3
Mg (mp-153) <1 1 0> <0 1 0> 0.066 171.5
Bi2Te3 (mp-34202) <0 0 1> <0 1 0> 0.067 155.9
CdSe (mp-2691) <1 0 0> <0 0 1> 0.072 117.3
TePb (mp-19717) <1 0 0> <1 0 1> 0.073 218.6
AlN (mp-661) <1 0 0> <0 1 0> 0.078 15.6
TiO2 (mp-390) <0 0 1> <0 1 0> 0.082 171.5
C (mp-48) <0 0 1> <1 1 0> 0.088 83.5
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 0.089 307.9
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.090 190.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
82 35 39 0 0 0
35 91 30 0 0 0
39 30 75 0 0 0
0 0 0 20 0 0
0 0 0 0 36 0
0 0 0 0 0 2
Compliance Tensor Sij (10-12Pa-1)
17.5 -4.3 -7.3 0 0 0
-4.3 13.6 -3.2 0 0 0
-7.3 -3.2 18.4 0 0 0
0 0 0 48.8 0 0
0 0 0 0 28.1 0
0 0 0 0 0 577.5
Shear Modulus GV
21 GPa
Bulk Modulus KV
51 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
50 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
51 GPa
Elastic Anisotropy
10.71
Poisson's Ratio
0.37

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
36
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Zn
Final Energy/Atom
-1.5167 eV
Corrected Energy
-6.0668 eV
-6.0668 eV = -6.0668 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by

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)