material

MgAg3

ID:

mp-864934

DOI:

10.17188/1310243


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
-0.166 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
7.98 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal
We have not yet calculated a detailed bandstructure for this material
  • 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]
Ag (mp-124) <1 1 1> <0 0 1> 0.001 29.9
Ga2O3 (mp-886) <0 1 0> <1 0 0> 0.001 142.1
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.002 119.8
GaP (mp-2490) <1 1 1> <0 0 1> 0.002 209.6
LiGaO2 (mp-5854) <0 1 1> <1 1 1> 0.006 172.9
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.012 198.9
Cu (mp-30) <1 1 0> <1 1 0> 0.012 147.7
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.012 344.6
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.016 209.6
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.019 209.6
Cu (mp-30) <1 0 0> <0 0 1> 0.020 209.6
BN (mp-984) <0 0 1> <0 0 1> 0.020 269.5
Au (mp-81) <1 1 1> <0 0 1> 0.021 29.9
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.021 246.1
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.030 288.1
Cu (mp-30) <1 1 1> <0 0 1> 0.038 89.8
Mg (mp-153) <1 0 0> <1 0 0> 0.039 198.9
AlN (mp-661) <1 1 1> <1 1 0> 0.047 344.6
GaN (mp-804) <1 0 1> <1 0 0> 0.053 56.8
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.055 284.2
Ge (mp-32) <1 1 1> <1 0 1> 0.055 289.0
Te2W (mp-22693) <0 0 1> <1 0 1> 0.057 330.3
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.060 312.6
SiC (mp-8062) <1 1 0> <1 1 0> 0.061 295.4
Si (mp-149) <1 1 1> <0 0 1> 0.071 209.6
Te2W (mp-22693) <1 0 1> <1 0 0> 0.072 198.9
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.077 209.6
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.078 198.9
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.086 289.0
GaAs (mp-2534) <1 1 1> <1 0 1> 0.087 289.0
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.097 312.6
SiC (mp-8062) <1 0 0> <1 0 1> 0.097 289.0
KCl (mp-23193) <1 1 1> <0 0 1> 0.100 209.6
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.100 196.9
InP (mp-20351) <1 1 0> <1 0 0> 0.105 198.9
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.106 255.8
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.107 312.6
C (mp-66) <1 1 1> <0 0 1> 0.113 89.8
ZnSe (mp-1190) <1 1 1> <1 0 1> 0.115 289.0
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.131 147.7
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.131 89.8
CeO2 (mp-20194) <1 0 0> <1 0 1> 0.137 206.4
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.138 227.4
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.139 312.6
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.142 329.4
GaN (mp-804) <0 0 1> <1 1 1> 0.142 288.1
Si (mp-149) <1 0 0> <1 0 1> 0.144 206.4
GaSe (mp-1943) <0 0 1> <0 0 1> 0.146 89.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.147 119.8
CdS (mp-672) <1 0 1> <1 0 0> 0.148 198.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
124 63 46 0 0 0
63 124 46 0 0 0
46 46 144 0 0 0
0 0 0 20 0 0
0 0 0 0 20 0
0 0 0 0 0 30
Compliance Tensor Sij (10-12Pa-1)
11.4 -5 -2.1 0 0 0
-5 11.4 -2.1 0 0 0
-2.1 -2.1 8.3 0 0 0
0 0 0 49 0 0
0 0 0 0 49 0
0 0 0 0 0 33
Shear Modulus GV
30 GPa
Bulk Modulus KV
78 GPa
Shear Modulus GR
27 GPa
Bulk Modulus KR
78 GPa
Shear Modulus GVRH
29 GPa
Bulk Modulus KVRH
78 GPa
Elastic Anisotropy
0.53
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Ag
Final Energy/Atom
-2.6877 eV
Corrected Energy
-21.5016 eV
-21.5016 eV = -21.5016 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)