material

YMg

ID:

mp-615

DOI:

10.17188/1273003


Tags: Magnesium yttrium (1/1) Yttrium magnesium (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
-0.114 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
3.42 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%)

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]
C (mp-48) <0 0 1> <1 1 1> 0.000 100.2
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.000 130.1
CdSe (mp-2691) <1 1 0> <1 1 0> 0.001 163.6
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.001 184.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.001 14.5
MgO (mp-1265) <1 0 0> <1 0 0> 0.002 72.3
Al (mp-134) <1 0 0> <1 0 0> 0.003 130.1
PbS (mp-21276) <1 0 0> <1 0 0> 0.003 72.3
Al (mp-134) <1 1 0> <1 1 0> 0.004 184.0
GaSb (mp-1156) <1 1 0> <1 1 0> 0.004 163.6
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.005 260.3
GaSe (mp-1943) <1 0 1> <1 0 0> 0.006 274.7
NaCl (mp-22862) <1 0 0> <1 0 0> 0.007 130.1
GaSe (mp-1943) <1 0 0> <1 0 0> 0.008 202.4
NaCl (mp-22862) <1 1 0> <1 1 0> 0.008 184.0
GaSe (mp-1943) <0 0 1> <1 0 0> 0.008 101.2
ZnO (mp-2133) <1 0 1> <1 0 0> 0.009 216.9
SiC (mp-7631) <1 1 1> <1 0 0> 0.009 245.8
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.011 245.8
SiC (mp-8062) <1 1 0> <1 1 0> 0.011 81.8
SiC (mp-7631) <1 1 0> <1 1 0> 0.012 81.8
SiC (mp-11714) <1 1 0> <1 1 0> 0.012 163.6
SiC (mp-8062) <1 1 1> <1 1 1> 0.012 100.2
C (mp-66) <1 0 0> <1 0 0> 0.012 115.7
PbSe (mp-2201) <1 1 0> <1 1 0> 0.014 163.6
C (mp-66) <1 1 0> <1 1 0> 0.015 163.6
TePb (mp-19717) <1 1 0> <1 1 0> 0.016 61.3
TePb (mp-19717) <1 1 1> <1 1 1> 0.017 75.1
SiC (mp-7631) <0 0 1> <1 1 1> 0.018 25.0
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.020 72.3
SiC (mp-11714) <0 0 1> <1 1 1> 0.022 25.0
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 0.027 143.1
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.028 163.6
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.031 163.6
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.031 122.7
LaAlO3 (mp-2920) <1 1 1> <1 1 1> 0.034 125.2
InAs (mp-20305) <1 1 0> <1 1 0> 0.036 163.6
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.036 75.1
BN (mp-984) <1 0 0> <1 0 0> 0.037 57.8
AlN (mp-661) <1 1 0> <1 1 0> 0.038 81.8
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.039 163.6
GaTe (mp-542812) <1 0 -1> <1 1 0> 0.040 306.7
Te2Mo (mp-602) <1 1 0> <1 1 0> 0.042 286.3
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.043 224.9
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.047 231.3
Te2Mo (mp-602) <1 1 1> <1 1 0> 0.050 286.3
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.061 184.0
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.064 115.7
BN (mp-984) <0 0 1> <1 1 0> 0.064 81.8
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.069 130.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
50 37 37 0 0 0
37 50 37 0 0 0
37 37 50 0 0 0
0 0 0 39 0 0
0 0 0 0 39 0
0 0 0 0 0 39
Compliance Tensor Sij (10-12Pa-1)
51.8 -21.9 -21.9 0 0 0
-21.9 51.8 -21.9 0 0 0
-21.9 -21.9 51.8 0 0 0
0 0 0 25.6 0 0
0 0 0 0 25.6 0
0 0 0 0 0 25.6
Shear Modulus GV
26 GPa
Bulk Modulus KV
41 GPa
Shear Modulus GR
13 GPa
Bulk Modulus KR
41 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
41 GPa
Elastic Anisotropy
4.71
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Y_sv
Final Energy/Atom
-4.1454 eV
Corrected Energy
-8.2907 eV
-8.2907 eV = -8.2907 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 642913
  • 161738
  • 163698
  • 642904
  • 104889
  • 642906
  • 642907
  • 104890

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)