material

MgAlAg2

ID:

mp-865919

DOI:

10.17188/1311097


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
-0.181 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
6.37 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.002 295.5
BN (mp-984) <1 0 1> <1 1 1> 0.004 221.6
Cu (mp-30) <1 0 0> <1 0 0> 0.005 170.6
Cu (mp-30) <1 1 1> <1 1 1> 0.006 295.5
ZnO (mp-2133) <0 0 1> <1 0 0> 0.012 298.6
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.013 213.3
Al (mp-134) <1 0 0> <1 0 0> 0.014 213.3
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.016 295.5
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.016 295.5
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.017 295.5
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.017 221.6
InAs (mp-20305) <1 0 0> <1 0 0> 0.027 341.2
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.035 341.2
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.040 213.3
MgO (mp-1265) <1 1 1> <1 1 1> 0.041 221.6
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.046 241.3
TePb (mp-19717) <1 0 0> <1 0 0> 0.051 42.7
SiC (mp-11714) <0 0 1> <1 1 1> 0.052 73.9
GaN (mp-804) <0 0 1> <1 1 0> 0.055 181.0
TePb (mp-19717) <1 1 0> <1 1 0> 0.059 60.3
SiC (mp-8062) <1 0 0> <1 0 0> 0.060 170.6
TePb (mp-19717) <1 1 1> <1 1 1> 0.062 73.9
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.064 301.6
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.064 221.6
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.066 298.6
SiC (mp-8062) <1 1 0> <1 1 0> 0.070 241.3
TiO2 (mp-390) <0 0 1> <1 1 0> 0.071 301.6
SiC (mp-8062) <1 1 1> <1 1 1> 0.073 295.5
SiC (mp-7631) <1 1 0> <1 1 0> 0.074 241.3
WS2 (mp-224) <0 0 1> <1 0 0> 0.080 213.3
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.080 213.3
NaCl (mp-22862) <1 1 0> <1 1 0> 0.081 181.0
NaCl (mp-22862) <1 1 1> <1 1 1> 0.085 221.6
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 0.089 301.6
LaF3 (mp-905) <1 0 0> <1 0 0> 0.089 213.3
Ag (mp-124) <1 0 0> <1 0 0> 0.092 85.3
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.093 42.7
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.094 341.2
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.106 60.3
BN (mp-984) <0 0 1> <1 0 0> 0.112 213.3
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.112 341.2
GaSe (mp-1943) <0 0 1> <1 0 0> 0.112 128.0
CdS (mp-672) <0 0 1> <1 1 1> 0.114 295.5
Mg (mp-153) <0 0 1> <1 0 0> 0.118 213.3
AlN (mp-661) <0 0 1> <1 1 0> 0.118 301.6
C (mp-66) <1 1 0> <1 0 0> 0.125 341.2
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.125 181.0
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.131 255.9
YAlO3 (mp-3792) <1 0 1> <1 1 1> 0.134 147.8
Si (mp-149) <1 1 1> <1 0 0> 0.137 255.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
85 75 75 0 0 0
75 85 75 0 0 0
75 75 85 0 0 0
0 0 0 56 0 0
0 0 0 0 56 0
0 0 0 0 0 56
Compliance Tensor Sij (10-12Pa-1)
67.1 -31.4 -31.4 0 0 0
-31.4 67.1 -31.4 0 0 0
-31.4 -31.4 67.1 0 0 0
0 0 0 18 0 0
0 0 0 0 18 0
0 0 0 0 0 18
Shear Modulus GV
35 GPa
Bulk Modulus KV
78 GPa
Shear Modulus GR
11 GPa
Bulk Modulus KR
78 GPa
Shear Modulus GVRH
23 GPa
Bulk Modulus KVRH
78 GPa
Elastic Anisotropy
10.85
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Al Ag
Final Energy/Atom
-2.9319 eV
Corrected Energy
-11.7274 eV
-11.7274 eV = -11.7274 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)