material

MgZn2

ID:

mp-567626

DOI:

10.17188/1273965


Tags: Magnesium zinc (1/2) - eta'

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
0.011 eV

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

Energy Above Hull / Atom
0.138 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
4.85 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
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 ↑ ↓

  • 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]
Ag (mp-124) <1 0 0> <0 0 1> -0.908 120.5
Au (mp-81) <1 0 0> <0 0 1> -0.891 120.5
LaF3 (mp-905) <1 0 0> <1 1 1> -0.222 321.2
MgF2 (mp-1249) <1 0 0> <1 1 1> -0.198 321.2
ZnO (mp-2133) <0 0 1> <0 0 1> -0.144 281.2
GaN (mp-804) <1 1 1> <0 1 1> -0.138 336.1
Te2W (mp-22693) <1 0 1> <0 0 1> -0.120 200.8
TiO2 (mp-2657) <1 1 0> <0 1 1> -0.119 240.1
MgO (mp-1265) <1 0 0> <0 0 1> -0.113 200.8
CaF2 (mp-2741) <1 1 1> <1 1 1> -0.084 321.2
GaP (mp-2490) <1 1 1> <1 1 1> -0.073 321.2
MgO (mp-1265) <1 1 0> <0 0 1> -0.031 281.2
MgF2 (mp-1249) <1 1 0> <1 1 0> -0.015 250.7
LiTaO3 (mp-3666) <1 0 1> <1 1 0> -0.014 150.4
GaN (mp-804) <1 0 0> <1 1 0> -0.003 50.1
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.002 250.7
TiO2 (mp-2657) <1 1 1> <0 1 0> 0.004 263.2
Al2O3 (mp-1143) <0 0 1> <0 1 1> 0.008 240.1
ZnO (mp-2133) <1 1 0> <1 1 0> 0.010 150.4
TiO2 (mp-2657) <1 0 1> <1 1 1> 0.011 128.5
Mg (mp-153) <1 0 0> <1 1 0> 0.015 50.1
ZnO (mp-2133) <1 0 1> <0 1 1> 0.017 336.1
SiC (mp-11714) <0 0 1> <1 1 0> 0.018 50.1
LiF (mp-1138) <1 1 0> <0 1 0> 0.020 210.5
CdWO4 (mp-19387) <0 1 1> <1 1 1> 0.020 321.2
SiC (mp-7631) <0 0 1> <1 1 0> 0.022 50.1
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.022 85.4
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.023 289.5
Ni (mp-23) <1 1 0> <0 1 0> 0.023 52.6
TePb (mp-19717) <1 1 1> <1 1 0> 0.024 150.4
AlN (mp-661) <1 1 1> <1 1 0> 0.024 200.6
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.026 150.4
GdScO3 (mp-5690) <1 0 0> <1 0 1> 0.029 234.4
ZnO (mp-2133) <1 0 0> <0 1 0> 0.029 52.6
Te2W (mp-22693) <0 0 1> <1 1 0> 0.031 200.6
SiO2 (mp-6930) <1 1 0> <0 1 0> 0.031 289.5
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.032 236.8
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.033 281.2
TbScO3 (mp-31119) <0 1 0> <1 0 1> 0.033 175.8
C (mp-48) <0 0 1> <0 1 1> 0.037 288.1
GaAs (mp-2534) <1 1 0> <1 0 1> 0.039 234.4
TeO2 (mp-2125) <0 0 1> <0 1 0> 0.040 289.5
ZnSe (mp-1190) <1 1 0> <1 0 1> 0.041 234.4
Ge (mp-32) <1 1 0> <1 0 1> 0.044 234.4
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.046 192.7
DyScO3 (mp-31120) <0 1 0> <1 0 1> 0.048 175.8
C (mp-48) <1 1 1> <1 0 1> 0.051 234.4
C (mp-66) <1 0 0> <1 0 0> 0.054 128.0
GdScO3 (mp-5690) <0 1 0> <1 0 1> 0.054 175.8
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.056 128.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
117 38 25 -0 0 0
38 90 20 0 0 0
25 20 71 -0 0 0
-0 0 -0 -73 0 0
0 0 0 0 2 0
0 0 0 0 0 -1
Compliance Tensor Sij (10-12Pa-1)
10.4 -3.8 -2.6 0 0 0
-3.8 13.2 -2.4 0 0 0
-2.6 -2.4 15.6 0 0 0
0 0 0 -13.8 0 0
0 0 0 0 482.4 0
0 0 0 0 0 -1059.8
Shear Modulus GV
-1 GPa
Bulk Modulus KV
49 GPa
Shear Modulus GR
-9 GPa
Bulk Modulus KR
46 GPa
Shear Modulus GVRH
-5 GPa
Bulk Modulus KVRH
48 GPa
Elastic Anisotropy
-4.23
Poisson's Ratio
0.56

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
52
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Zn
Final Energy/Atom
-1.3680 eV
Corrected Energy
-8.2080 eV
-8.2080 eV = -8.2080 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 150576

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)