material

Mg2Zn11

ID:

mp-30784

DOI:

10.17188/1205145


Tags: Magnesium zinc (2/11)

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
-0.061 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
6.12 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
Pm3 [200]
Hall
-P 2 2 3
Point Group
m3
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%)

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]
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.000 146.2
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.000 206.8
NaCl (mp-22862) <1 0 0> <1 0 0> 0.004 292.4
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.006 73.1
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.006 103.4
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.006 126.6
Al (mp-134) <1 0 0> <1 0 0> 0.006 146.2
Al (mp-134) <1 1 0> <1 1 0> 0.006 206.8
Ag (mp-124) <1 0 0> <1 0 0> 0.015 292.4
ZnO (mp-2133) <1 0 1> <1 0 0> 0.017 219.3
MgO (mp-1265) <1 0 0> <1 0 0> 0.030 73.1
MgO (mp-1265) <1 1 0> <1 1 0> 0.030 103.4
MgO (mp-1265) <1 1 1> <1 1 1> 0.030 126.6
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.031 253.3
TiO2 (mp-390) <0 0 1> <1 0 0> 0.033 73.1
Ni (mp-23) <1 1 0> <1 1 0> 0.039 103.4
Au (mp-81) <1 0 0> <1 0 0> 0.051 292.4
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.061 126.6
PbS (mp-21276) <1 0 0> <1 0 0> 0.078 73.1
PbS (mp-21276) <1 1 0> <1 1 0> 0.078 103.4
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.079 146.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.085 292.4
GaAs (mp-2534) <1 0 0> <1 0 0> 0.120 292.4
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.122 219.3
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.124 292.4
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.144 292.4
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.164 292.4
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.168 103.4
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.180 206.8
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.185 206.8
Ge (mp-32) <1 0 0> <1 0 0> 0.189 292.4
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.191 146.2
Si (mp-149) <1 0 0> <1 0 0> 0.200 146.2
BN (mp-984) <0 0 1> <1 0 0> 0.242 219.3
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.244 206.8
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.246 219.3
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.254 219.3
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.276 219.3
C (mp-66) <1 1 1> <1 0 0> 0.285 219.3
InP (mp-20351) <1 0 0> <1 0 0> 0.335 73.1
InP (mp-20351) <1 1 0> <1 1 0> 0.338 103.4
ZnO (mp-2133) <1 1 1> <1 0 0> 0.351 292.4
Te2W (mp-22693) <0 1 1> <1 0 0> 0.364 292.4
Al2O3 (mp-1143) <1 1 0> <1 0 0> 0.401 219.3
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.458 146.2
GaTe (mp-542812) <1 0 1> <1 0 0> 0.471 292.4
GaP (mp-2490) <1 0 0> <1 0 0> 0.526 146.2
PbSe (mp-2201) <1 1 0> <1 0 0> 0.569 219.3
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.744 292.4
InAs (mp-20305) <1 0 0> <1 0 0> 0.797 73.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
110 46 46 0 0 0
46 110 46 0 0 0
46 46 110 0 0 0
0 0 0 34 0 0
0 0 0 0 34 0
0 0 0 0 0 34
Compliance Tensor Sij (10-12Pa-1)
12 -3.5 -3.5 0 0 0
-3.5 12 -3.5 0 0 0
-3.5 -3.5 12 0 0 0
0 0 0 29.2 0 0
0 0 0 0 29.2 0
0 0 0 0 0 29.2
Shear Modulus GV
33 GPa
Bulk Modulus KV
67 GPa
Shear Modulus GR
33 GPa
Bulk Modulus KR
67 GPa
Shear Modulus GVRH
33 GPa
Bulk Modulus KVRH
67 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
4
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Zn
Final Energy/Atom
-1.3822 eV
Corrected Energy
-53.9077 eV
-53.9077 eV = -53.9077 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104898

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)