material

YMgGa

ID:

mp-5590

DOI:

10.17188/1270600


Tags: Yttrium magnesium gallium (1/1/1) Yttrium magnesium gallide (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
-0.517 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
4.45 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]
InP (mp-20351) <1 1 1> <0 0 1> 0.000 184.5
C (mp-48) <1 0 1> <1 0 0> 0.002 259.4
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.002 323.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.005 184.5
WS2 (mp-224) <0 0 1> <0 0 1> 0.005 184.5
CdS (mp-672) <0 0 1> <0 0 1> 0.006 46.1
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.011 184.5
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.018 168.5
Si (mp-149) <1 1 0> <1 1 0> 0.020 168.5
BN (mp-984) <1 0 0> <1 1 1> 0.045 290.7
Mg (mp-153) <1 0 1> <1 0 0> 0.045 226.9
LaF3 (mp-905) <1 0 0> <1 0 0> 0.049 162.1
GaN (mp-804) <1 0 1> <1 0 0> 0.051 226.9
PbSe (mp-2201) <1 0 0> <1 0 0> 0.056 194.5
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.057 46.1
Te2W (mp-22693) <1 1 0> <1 0 1> 0.058 112.8
SiC (mp-11714) <1 0 1> <1 1 1> 0.058 290.7
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.063 138.4
GaSb (mp-1156) <1 0 0> <1 0 0> 0.067 194.5
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.074 162.1
AlN (mp-661) <1 0 1> <1 0 0> 0.080 162.1
CdSe (mp-2691) <1 0 0> <1 0 0> 0.080 194.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.084 184.5
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.085 184.5
Mg (mp-153) <1 1 0> <1 0 0> 0.088 291.8
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.091 281.9
Cu (mp-30) <1 1 1> <1 1 0> 0.094 112.3
Te2W (mp-22693) <1 1 1> <0 0 1> 0.099 230.7
AlN (mp-661) <1 1 1> <1 0 0> 0.100 259.4
LaF3 (mp-905) <0 0 1> <0 0 1> 0.101 46.1
PbS (mp-21276) <1 1 1> <0 0 1> 0.107 184.5
Mg (mp-153) <0 0 1> <0 0 1> 0.108 138.4
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.114 291.8
Au (mp-81) <1 1 0> <1 1 0> 0.114 224.6
KCl (mp-23193) <1 0 0> <0 0 1> 0.119 323.0
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.127 168.5
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.128 291.8
BN (mp-984) <1 1 1> <1 1 0> 0.130 168.5
KCl (mp-23193) <1 1 0> <0 0 1> 0.135 230.7
LaF3 (mp-905) <1 1 0> <0 0 1> 0.136 92.3
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.138 323.0
ZnO (mp-2133) <0 0 1> <1 0 0> 0.144 356.6
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.145 259.4
SiC (mp-8062) <1 0 0> <1 0 0> 0.148 97.3
GaN (mp-804) <0 0 1> <1 0 0> 0.150 226.9
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.151 356.6
C (mp-66) <1 1 1> <1 1 0> 0.158 112.3
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.172 194.5
CaCO3 (mp-3953) <0 0 1> <1 1 0> 0.176 112.3
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.177 324.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
113 26 38 0 0 0
26 113 38 0 0 0
38 38 108 0 0 0
0 0 0 62 0 0
0 0 0 0 62 0
0 0 0 0 0 43
Compliance Tensor Sij (10-12Pa-1)
10.2 -1.3 -3.1 0 0 0
-1.3 10.2 -3.1 0 0 0
-3.1 -3.1 11.4 0 0 0
0 0 0 16.1 0 0
0 0 0 0 16.1 0
0 0 0 0 0 23.1
Shear Modulus GV
49 GPa
Bulk Modulus KV
60 GPa
Shear Modulus GR
46 GPa
Bulk Modulus KR
60 GPa
Shear Modulus GVRH
48 GPa
Bulk Modulus KVRH
60 GPa
Elastic Anisotropy
0.28
Poisson's Ratio
0.18

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
35
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Ga_d Y_sv
Final Energy/Atom
-4.2147 eV
Corrected Energy
-37.9323 eV
-37.9323 eV = -37.9323 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 160909
  • 240950

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)