material

MgGa2

ID:

mp-30651

DOI:

10.17188/1205026


Tags: Gallium magnesium (2/1) Magnesium gallium (1/2)

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
-0.126 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
4.71 g/cm3

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

Decomposes To
MgGa2
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
P63/mmc [194]
Hall
-P 6c 2c
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]
LiAlO2 (mp-3427) <0 0 1> <0 0 1> -0.003 81.7
CaCO3 (mp-3953) <1 0 0> <0 0 1> -0.002 261.5
KCl (mp-23193) <1 1 1> <0 0 1> 0.000 212.5
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.000 212.5
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.001 228.8
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.001 65.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.001 114.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.001 114.4
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.002 196.1
Mg (mp-153) <0 0 1> <0 0 1> 0.003 114.4
LiF (mp-1138) <1 1 0> <1 1 0> 0.003 212.7
ZnO (mp-2133) <0 0 1> <0 0 1> 0.004 65.4
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.004 261.5
BN (mp-984) <0 0 1> <0 0 1> 0.005 16.3
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.005 245.2
C (mp-48) <0 0 1> <0 0 1> 0.005 147.1
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.006 261.5
DyScO3 (mp-31120) <0 1 0> <1 0 1> 0.006 173.9
SiC (mp-11714) <0 0 1> <1 0 1> 0.006 173.9
TePb (mp-19717) <1 1 0> <0 0 1> 0.006 245.2
SiC (mp-7631) <0 0 1> <1 0 1> 0.007 173.9
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.007 196.1
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.010 212.5
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.013 196.1
TiO2 (mp-390) <1 0 0> <0 0 1> 0.016 147.1
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.019 276.3
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.019 106.3
SiC (mp-7631) <1 1 1> <1 0 1> 0.023 243.4
TbScO3 (mp-31119) <0 1 0> <1 0 1> 0.026 173.9
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.026 212.5
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.027 184.2
GaN (mp-804) <1 1 1> <1 1 1> 0.027 333.7
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.029 343.2
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.030 196.1
CdS (mp-672) <1 1 1> <0 0 1> 0.033 310.5
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.034 310.5
LiAlO2 (mp-3427) <1 1 0> <1 1 1> 0.036 278.1
ZnO (mp-2133) <1 0 0> <1 0 0> 0.040 122.8
LiF (mp-1138) <1 1 1> <0 0 1> 0.041 114.4
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.042 196.1
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.042 228.8
Au (mp-81) <1 1 0> <1 0 1> 0.043 173.9
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.043 106.3
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.045 276.3
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.049 114.4
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.049 153.5
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.051 153.5
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.052 310.5
Mg (mp-153) <1 1 1> <1 1 1> 0.055 333.7
GaP (mp-2490) <1 1 1> <0 0 1> 0.055 212.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
72 70 26 0 0 0
70 72 26 0 0 0
26 26 74 0 0 0
0 0 0 24 0 0
0 0 0 0 24 0
0 0 0 0 0 1
Compliance Tensor Sij (10-12Pa-1)
269.4 -261.4 -2.8 0 0 0
-261.4 269.4 -2.8 0 0 0
-2.8 -2.8 15.3 0 0 0
0 0 0 40.8 0 0
0 0 0 0 40.8 0
0 0 0 0 0 1061.5
Shear Modulus GV
16 GPa
Bulk Modulus KV
51 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
49 GPa
Shear Modulus GVRH
9 GPa
Bulk Modulus KVRH
50 GPa
Elastic Anisotropy
31.88
Poisson's Ratio
0.41

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Ga_d
Final Energy/Atom
-2.6774 eV
Corrected Energy
-16.0643 eV
-16.0643 eV = -16.0643 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 103792
  • 634599

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)