material

MgZnAg2

ID:

mp-11236

DOI:

10.17188/1187660


Tags: Silver magnesium zinc (2/1/1)

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
-0.164 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
7.34 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
Fm3m [225]
Hall
-F 4 2 3
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%)

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]
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.000 212.1
Al (mp-134) <1 0 0> <1 0 0> 0.000 212.1
Cu (mp-30) <1 0 0> <1 0 0> 0.002 169.7
Cu (mp-30) <1 1 1> <1 1 1> 0.002 293.9
MgO (mp-1265) <1 1 1> <1 1 1> 0.006 220.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.007 212.1
BN (mp-984) <1 0 1> <1 1 1> 0.012 220.4
WS2 (mp-224) <0 0 1> <1 0 0> 0.019 212.1
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.019 212.1
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.029 293.9
GaN (mp-804) <0 0 1> <1 1 0> 0.030 180.0
Mg (mp-153) <0 0 1> <1 0 0> 0.031 212.1
ZnO (mp-2133) <0 0 1> <1 0 0> 0.040 296.9
GaSe (mp-1943) <0 0 1> <1 0 0> 0.042 127.3
CdS (mp-672) <0 0 1> <1 1 1> 0.043 293.9
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.061 220.4
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.062 293.9
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.062 293.9
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.063 293.9
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.064 220.4
Te2W (mp-22693) <1 0 0> <1 0 0> 0.068 296.9
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.073 240.0
ZnO (mp-2133) <1 0 0> <1 0 0> 0.073 212.1
InAs (mp-20305) <1 0 0> <1 0 0> 0.074 339.3
Ni (mp-23) <1 0 0> <1 0 0> 0.076 212.1
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.081 60.0
SiC (mp-7631) <0 0 1> <1 1 0> 0.083 299.9
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.085 296.9
SiC (mp-11714) <0 0 1> <1 1 0> 0.086 299.9
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.087 339.3
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.088 212.1
BN (mp-984) <0 0 1> <1 0 0> 0.091 212.1
TePb (mp-19717) <1 0 0> <1 0 0> 0.112 42.4
LaF3 (mp-905) <1 0 0> <1 0 0> 0.116 212.1
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 0.116 299.9
YAlO3 (mp-3792) <1 0 1> <1 1 1> 0.118 146.9
LiF (mp-1138) <1 0 0> <1 0 0> 0.123 84.8
SiC (mp-8062) <1 0 0> <1 0 0> 0.125 169.7
TePb (mp-19717) <1 1 0> <1 1 0> 0.130 60.0
TiO2 (mp-390) <0 0 1> <1 1 0> 0.132 299.9
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.135 293.9
TePb (mp-19717) <1 1 1> <1 1 1> 0.136 73.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.139 212.1
Te2W (mp-22693) <0 0 1> <1 1 0> 0.142 180.0
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.142 339.3
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.145 296.9
SiC (mp-8062) <1 1 0> <1 1 0> 0.146 240.0
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.148 254.5
SiC (mp-7631) <1 1 0> <1 1 0> 0.152 240.0
SiC (mp-8062) <1 1 1> <1 1 1> 0.152 293.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
79 75 75 0 0 0
75 79 75 0 0 0
75 75 79 0 0 0
0 0 0 52 0 0
0 0 0 0 52 0
0 0 0 0 0 52
Compliance Tensor Sij (10-12Pa-1)
158.3 -77 -77 0 0 0
-77 158.3 -77 0 0 0
-77 -77 158.3 0 0 0
0 0 0 19.3 0 0
0 0 0 0 19.3 0
0 0 0 0 0 19.3
Shear Modulus GV
32 GPa
Bulk Modulus KV
76 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
76 GPa
Shear Modulus GVRH
18 GPa
Bulk Modulus KVRH
76 GPa
Elastic Anisotropy
26.96
Poisson's Ratio
0.39

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Zn Ag
Final Energy/Atom
-2.2967 eV
Corrected Energy
-9.1870 eV
-9.1870 eV = -9.1870 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 605562
  • 58333

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)