material

MgAg3

ID:

mp-30351

DOI:

10.17188/1204766


Tags: Silver magnesium (3/1)

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
-0.157 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.009 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
7.96 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
MgAg3
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%)

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]
SiC (mp-11714) <0 0 1> <1 0 0> -0.046 173.9
SiC (mp-7631) <0 0 1> <1 0 0> -0.045 173.9
PbS (mp-21276) <1 1 1> <1 0 0> -0.044 313.1
YVO4 (mp-19133) <1 1 0> <1 0 0> -0.043 260.9
Ge (mp-32) <1 1 1> <1 0 0> -0.026 173.9
NdGaO3 (mp-3196) <0 0 1> <1 0 0> -0.007 278.3
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> -0.003 121.7
CdS (mp-672) <1 0 0> <1 0 0> -0.000 87.0
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.000 210.9
Au (mp-81) <1 0 0> <1 0 0> 0.000 17.4
Au (mp-81) <1 1 0> <1 1 0> 0.000 24.6
Au (mp-81) <1 1 1> <1 1 1> 0.000 30.1
GaTe (mp-542812) <1 0 1> <1 1 0> 0.002 98.4
C (mp-48) <0 0 1> <1 0 0> 0.002 52.2
Cu (mp-30) <1 1 0> <1 1 0> 0.003 73.8
Cu (mp-30) <1 1 1> <1 1 1> 0.003 90.4
SiC (mp-11714) <1 0 1> <1 0 0> 0.007 260.9
GaAs (mp-2534) <1 1 1> <1 0 0> 0.007 173.9
GaP (mp-2490) <1 1 1> <1 1 1> 0.007 210.9
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.008 120.5
TiO2 (mp-390) <1 0 0> <1 0 0> 0.008 260.9
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.009 87.0
Ag (mp-124) <1 0 0> <1 0 0> 0.009 17.4
Ag (mp-124) <1 1 0> <1 1 0> 0.011 24.6
Ag (mp-124) <1 1 1> <1 1 1> 0.011 30.1
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.013 226.1
CdS (mp-672) <0 0 1> <1 0 0> 0.017 121.7
C (mp-48) <1 0 1> <1 1 0> 0.019 319.8
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.019 87.0
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.025 156.5
TiO2 (mp-390) <1 0 1> <1 0 0> 0.025 278.3
TePb (mp-19717) <1 0 0> <1 0 0> 0.029 87.0
KCl (mp-23193) <1 1 1> <1 1 1> 0.030 210.9
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.031 156.5
PbSe (mp-2201) <1 0 0> <1 0 0> 0.034 156.5
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.036 173.9
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.036 221.4
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.037 139.1
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.039 156.5
PbSe (mp-2201) <1 1 0> <1 1 0> 0.040 221.4
Te2W (mp-22693) <1 1 0> <1 1 0> 0.044 221.4
CdTe (mp-406) <1 0 0> <1 0 0> 0.046 87.0
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.047 123.0
SiC (mp-11714) <1 0 0> <1 1 0> 0.049 221.4
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.052 221.4
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.052 226.1
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.053 313.1
GaN (mp-804) <1 1 1> <1 0 0> 0.054 278.3
GaSb (mp-1156) <1 0 0> <1 0 0> 0.055 156.5
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.057 221.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
66 77 77 0 0 0
77 66 77 0 0 0
77 77 66 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 31.3 31.3 0 0 0
31.3 -58 31.3 0 0 0
31.3 31.3 -58 0 0 0
0 0 0 24.4 0 0
0 0 0 0 24.4 0
0 0 0 0 0 24.4
Shear Modulus GV
22 GPa
Bulk Modulus KV
74 GPa
Shear Modulus GR
-18 GPa
Bulk Modulus KR
74 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
74 GPa
Elastic Anisotropy
-11.34
Poisson's Ratio
0.48

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Ag
Final Energy/Atom
-2.6788 eV
Corrected Energy
-10.7153 eV
-10.7153 eV = -10.7153 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58323

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)