material

YMgAg

ID:

mp-30737

DOI:

10.17188/1205097


Tags: Silver magnesium yttrium (1/1/1)

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
-0.293 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
5.14 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
P62m [189]
Hall
P 6 2
Point Group
6m2
Crystal System
hexagonal

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]
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.004 209.0
Ag (mp-124) <1 1 1> <0 0 1> 0.008 209.0
SiC (mp-11714) <0 0 1> <0 0 1> 0.011 156.7
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.011 127.5
GaP (mp-2490) <1 1 1> <0 0 1> 0.011 52.2
Si (mp-149) <1 1 0> <1 0 0> 0.012 127.5
SiC (mp-7631) <0 0 1> <0 0 1> 0.013 156.7
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.015 127.5
C (mp-48) <1 0 0> <1 0 0> 0.022 95.6
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.024 191.2
Ge (mp-32) <1 1 0> <1 1 0> 0.026 331.2
C (mp-66) <1 1 0> <1 0 0> 0.028 286.9
MgO (mp-1265) <1 1 0> <1 0 1> 0.029 306.0
Si (mp-149) <1 1 1> <0 0 1> 0.032 52.2
ZnTe (mp-2176) <1 0 0> <1 0 1> 0.032 306.0
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.033 52.2
Cu (mp-30) <1 0 0> <1 0 0> 0.033 286.9
InAs (mp-20305) <1 0 0> <1 0 1> 0.033 306.0
BaTiO3 (mp-5986) <1 1 1> <1 1 1> 0.034 228.0
CdS (mp-672) <1 1 0> <1 0 0> 0.034 350.6
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.036 52.2
GaP (mp-2490) <1 1 0> <1 0 0> 0.036 127.5
Al2O3 (mp-1143) <1 1 1> <1 1 0> 0.039 110.4
Au (mp-81) <1 1 1> <0 0 1> 0.039 209.0
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.039 255.0
C (mp-48) <1 1 1> <1 0 1> 0.042 306.0
LiAlO2 (mp-3427) <0 0 1> <1 0 1> 0.043 244.8
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.045 255.0
LiF (mp-1138) <1 0 0> <1 1 0> 0.045 165.6
TiO2 (mp-390) <0 0 1> <1 0 1> 0.045 244.8
BN (mp-984) <1 1 1> <1 0 1> 0.048 306.0
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.054 165.6
BN (mp-984) <0 0 1> <1 0 0> 0.056 286.9
AlN (mp-661) <1 1 1> <1 0 0> 0.057 255.0
C (mp-66) <1 1 1> <0 0 1> 0.059 156.7
Cu (mp-30) <1 1 1> <0 0 1> 0.059 156.7
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.059 209.0
Au (mp-81) <1 0 0> <1 0 0> 0.060 191.2
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.060 127.5
GaAs (mp-2534) <1 1 0> <1 1 0> 0.064 331.2
Mg (mp-153) <1 0 0> <1 1 0> 0.065 165.6
CdSe (mp-2691) <1 0 0> <1 0 1> 0.066 306.0
BN (mp-984) <1 0 1> <1 1 0> 0.068 220.8
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.071 156.7
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.071 220.8
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.072 127.5
Ag (mp-124) <1 0 0> <1 0 0> 0.074 191.2
GaSb (mp-1156) <1 0 0> <1 0 1> 0.084 306.0
C (mp-48) <1 0 1> <1 0 0> 0.085 159.4
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.085 255.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
77 40 55 0 0 0
40 77 55 0 0 0
55 55 64 0 0 0
0 0 0 34 0 0
0 0 0 0 34 0
0 0 0 0 0 19
Compliance Tensor Sij (10-12Pa-1)
34.4 7.6 -35.9 0 0 0
7.6 34.4 -35.9 0 0 0
-35.9 -35.9 77.1 0 0 0
0 0 0 29.8 0 0
0 0 0 0 29.8 0
0 0 0 0 0 53.4
Shear Modulus GV
22 GPa
Bulk Modulus KV
58 GPa
Shear Modulus GR
13 GPa
Bulk Modulus KR
58 GPa
Shear Modulus GVRH
17 GPa
Bulk Modulus KVRH
58 GPa
Elastic Anisotropy
3.56
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
35
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Y_sv Ag
Final Energy/Atom
-3.9247 eV
Corrected Energy
-35.3221 eV
-35.3221 eV = -35.3221 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104477

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)