material

YGa2

ID:

mp-1914

DOI:

10.17188/1193963


Tags: Gallium yttrium (2/1)

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
-0.663 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
5.95 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
P6/mmm [191]
Hall
-P 6 2
Point Group
6/mmm
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]
SiC (mp-7631) <0 0 1> <0 0 1> 0.000 107.8
SiC (mp-11714) <0 0 1> <0 0 1> 0.000 107.8
CdSe (mp-2691) <1 1 1> <0 0 1> 0.002 200.3
SiC (mp-8062) <1 1 0> <1 1 0> 0.002 271.8
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.004 107.8
GaSb (mp-1156) <1 1 1> <0 0 1> 0.010 200.3
GaTe (mp-542812) <0 0 1> <1 1 0> 0.011 151.0
CdS (mp-672) <1 0 1> <1 0 1> 0.015 162.9
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.020 296.4
CdS (mp-672) <0 0 1> <0 0 1> 0.020 15.4
C (mp-66) <1 1 1> <0 0 1> 0.022 200.3
Mg (mp-153) <1 1 0> <1 0 1> 0.022 116.3
C (mp-48) <1 0 0> <1 1 1> 0.025 135.6
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.025 292.7
PbSe (mp-2201) <1 1 1> <0 0 1> 0.028 200.3
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.030 184.8
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.031 200.3
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.033 302.0
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.042 200.3
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.042 279.0
CdS (mp-672) <1 1 0> <1 1 0> 0.046 151.0
CsI (mp-614603) <1 1 1> <0 0 1> 0.046 107.8
TiO2 (mp-390) <1 0 0> <1 0 0> 0.053 261.5
GaP (mp-2490) <1 1 0> <1 0 1> 0.054 255.9
InAs (mp-20305) <1 1 1> <0 0 1> 0.055 200.3
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.060 339.0
GaTe (mp-542812) <1 0 -1> <1 1 0> 0.061 151.0
LiNbO3 (mp-3731) <1 0 1> <1 0 1> 0.063 232.7
Si (mp-149) <1 1 0> <1 0 1> 0.065 255.9
CeO2 (mp-20194) <1 1 0> <1 0 1> 0.070 255.9
CdTe (mp-406) <1 0 0> <1 1 1> 0.074 305.1
TiO2 (mp-2657) <1 0 1> <1 1 1> 0.076 101.7
CdWO4 (mp-19387) <1 1 1> <1 0 1> 0.081 255.9
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.081 308.1
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.083 226.7
InSb (mp-20012) <1 0 0> <1 1 1> 0.085 305.1
CdS (mp-672) <1 1 1> <1 1 0> 0.092 211.4
CaF2 (mp-2741) <1 1 0> <1 0 1> 0.092 255.9
GaN (mp-804) <1 1 0> <1 0 1> 0.096 116.3
SiC (mp-11714) <1 0 1> <1 0 0> 0.101 226.7
Ag (mp-124) <1 1 0> <1 1 0> 0.101 120.8
NdGaO3 (mp-3196) <0 1 0> <1 0 1> 0.112 255.9
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.115 15.4
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.124 255.9
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.129 156.9
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.131 156.9
YVO4 (mp-19133) <1 0 1> <1 1 0> 0.132 211.4
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.141 292.7
TePb (mp-19717) <1 0 0> <1 1 1> 0.142 305.1
KCl (mp-23193) <1 0 0> <0 0 1> 0.144 323.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
174 55 33 0 0 0
55 174 33 0 0 0
33 33 100 0 0 0
0 0 0 54 0 0
0 0 0 0 54 0
0 0 0 0 0 60
Compliance Tensor Sij (10-12Pa-1)
6.6 -1.8 -1.6 0 0 0
-1.8 6.6 -1.6 0 0 0
-1.6 -1.6 11 0 0 0
0 0 0 18.5 0 0
0 0 0 0 18.5 0
0 0 0 0 0 16.8
Shear Modulus GV
55 GPa
Bulk Modulus KV
77 GPa
Shear Modulus GR
54 GPa
Bulk Modulus KR
70 GPa
Shear Modulus GVRH
55 GPa
Bulk Modulus KVRH
73 GPa
Elastic Anisotropy
0.23
Poisson's Ratio
0.20

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
50
U Values
--
Pseudopotentials
VASP PAW: Ga_d Y_sv
Final Energy/Atom
-4.8395 eV
Corrected Energy
-14.5186 eV
-14.5186 eV = -14.5186 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104032
  • 635661
  • 104031

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)