material

ZnAg3

ID:

mp-864794

DOI:

10.17188/1310157


Material Details

Final Magnetic Moment
-0.009 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
-0.029 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
9.37 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
Pm3m [221]
Hall
-P 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]
GaN (mp-804) <0 0 1> <1 1 1> 0.000 116.5
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.000 87.4
BN (mp-984) <0 0 1> <1 1 1> 0.001 87.4
GaP (mp-2490) <1 0 0> <1 0 0> 0.002 151.3
CsI (mp-614603) <1 1 0> <1 1 0> 0.002 261.6
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.004 134.5
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.005 336.3
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.014 302.7
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.014 151.3
WSe2 (mp-1821) <1 1 0> <1 1 0> 0.018 261.6
GaTe (mp-542812) <1 0 0> <1 0 0> 0.018 134.5
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.018 214.0
GaTe (mp-542812) <0 0 1> <1 0 0> 0.018 151.3
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.021 95.1
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.022 203.9
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.024 309.1
GaN (mp-804) <1 0 0> <1 1 0> 0.025 285.3
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.025 87.4
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.027 67.3
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.029 166.5
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.029 95.1
MgAl2O4 (mp-3536) <1 1 1> <1 1 1> 0.030 116.5
ZnO (mp-2133) <1 1 1> <1 0 0> 0.030 252.2
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.031 95.1
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.032 319.5
SiC (mp-7631) <0 0 1> <1 1 0> 0.032 166.5
SiC (mp-11714) <0 0 1> <1 1 0> 0.033 166.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.034 16.8
LiF (mp-1138) <1 1 0> <1 1 0> 0.037 23.8
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.038 151.3
LiF (mp-1138) <1 1 1> <1 1 1> 0.038 29.1
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.043 166.5
TeO2 (mp-2125) <1 0 1> <1 1 1> 0.046 233.0
Fe3O4 (mp-19306) <1 1 1> <1 0 0> 0.047 252.2
BN (mp-984) <1 1 1> <1 1 0> 0.047 237.8
WSe2 (mp-1821) <1 0 1> <1 1 0> 0.048 309.1
NaCl (mp-22862) <1 1 1> <1 0 0> 0.048 168.1
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.048 218.6
InAs (mp-20305) <1 0 0> <1 0 0> 0.050 151.3
MgO (mp-1265) <1 1 1> <1 0 0> 0.053 252.2
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.054 261.6
InAs (mp-20305) <1 1 0> <1 1 0> 0.054 214.0
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.055 237.8
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.057 302.7
Bi2Se3 (mp-541837) <1 0 1> <1 0 0> 0.059 252.2
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.061 151.3
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.067 214.0
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.068 71.3
Si (mp-149) <1 0 0> <1 0 0> 0.069 151.3
GaSe (mp-1943) <0 0 1> <1 1 1> 0.070 87.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
98 86 86 0 0 0
86 98 86 0 0 0
86 86 98 0 0 0
0 0 0 41 0 0
0 0 0 0 41 0
0 0 0 0 0 41
Compliance Tensor Sij (10-12Pa-1)
58.8 -27.5 -27.5 0 0 0
-27.5 58.8 -27.5 0 0 0
-27.5 -27.5 58.8 0 0 0
0 0 0 24.1 0 0
0 0 0 0 24.1 0
0 0 0 0 0 24.1
Shear Modulus GV
27 GPa
Bulk Modulus KV
90 GPa
Shear Modulus GR
12 GPa
Bulk Modulus KR
90 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
90 GPa
Elastic Anisotropy
6.36
Poisson's Ratio
0.40

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Zn Ag
Final Energy/Atom
-2.4711 eV
Corrected Energy
-9.8845 eV
-9.8845 eV = -9.8845 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)