material

Mg3In

ID:

mp-569125

DOI:

10.17188/1274948


Tags: Indium magnesium (1/3)

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
Non-magnetic
Formation Energy / Atom
-0.095 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
3.43 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]
GaP (mp-2490) <1 1 0> <1 1 0> 0.000 85.8
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.000 140.1
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.000 303.3
NaCl (mp-22862) <1 0 0> <1 0 0> 0.000 161.8
Mg (mp-153) <0 0 1> <1 1 1> 0.002 35.0
InP (mp-20351) <1 1 1> <1 1 1> 0.002 245.2
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.003 85.8
LiTaO3 (mp-3666) <1 0 1> <1 1 0> 0.004 228.8
Ni (mp-23) <1 1 0> <1 1 0> 0.006 314.6
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.006 80.9
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.008 303.3
Te2W (mp-22693) <1 0 1> <1 1 0> 0.009 200.2
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.016 35.0
WS2 (mp-224) <0 0 1> <1 1 1> 0.016 35.0
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.017 85.8
WS2 (mp-224) <1 1 0> <1 1 1> 0.020 315.2
LiAlO2 (mp-3427) <1 1 0> <1 1 1> 0.020 140.1
MgO (mp-1265) <1 0 0> <1 0 0> 0.021 161.8
LiF (mp-1138) <1 1 0> <1 1 0> 0.021 257.4
MgO (mp-1265) <1 1 0> <1 1 0> 0.021 228.8
WS2 (mp-224) <1 0 0> <1 0 0> 0.022 182.0
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.022 303.3
Al (mp-134) <1 0 0> <1 0 0> 0.023 80.9
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.026 105.1
CaF2 (mp-2741) <1 0 0> <1 1 1> 0.031 245.2
PbS (mp-21276) <1 0 0> <1 0 0> 0.032 182.0
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.033 80.9
NdGaO3 (mp-3196) <0 0 1> <1 1 1> 0.033 245.2
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.036 314.6
Mg (mp-153) <1 1 0> <1 1 1> 0.037 175.1
Mg (mp-153) <1 0 0> <1 0 0> 0.038 101.1
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.038 257.4
C (mp-66) <1 0 0> <1 0 0> 0.040 101.1
KCl (mp-23193) <1 0 0> <1 0 0> 0.042 40.4
Fe2O3 (mp-24972) <0 0 1> <1 1 0> 0.042 114.4
KCl (mp-23193) <1 1 0> <1 1 0> 0.043 57.2
BN (mp-984) <0 0 1> <1 1 1> 0.046 105.1
GaP (mp-2490) <1 0 0> <1 1 1> 0.052 245.2
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.054 262.9
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.054 242.7
GdScO3 (mp-5690) <0 1 0> <1 1 1> 0.055 175.1
LaF3 (mp-905) <1 1 0> <1 1 1> 0.062 280.2
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.063 105.1
GaN (mp-804) <1 1 0> <1 1 1> 0.064 175.1
Al (mp-134) <1 1 0> <1 1 0> 0.067 257.4
Si (mp-149) <1 1 0> <1 1 0> 0.067 85.8
GaN (mp-804) <0 0 1> <1 0 0> 0.068 141.6
Cu (mp-30) <1 1 1> <1 1 0> 0.069 114.4
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.072 85.8
GaN (mp-804) <1 0 0> <1 0 0> 0.072 101.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
59 34 34 0 0 0
34 59 34 0 0 0
34 34 59 0 0 0
0 0 0 20 0 0
0 0 0 0 20 0
0 0 0 0 0 20
Compliance Tensor Sij (10-12Pa-1)
28.8 -10.5 -10.5 0 0 0
-10.5 28.8 -10.5 0 0 0
-10.5 -10.5 28.8 0 0 0
0 0 0 51 0 0
0 0 0 0 51 0
0 0 0 0 0 51
Shear Modulus GV
17 GPa
Bulk Modulus KV
42 GPa
Shear Modulus GR
16 GPa
Bulk Modulus KR
42 GPa
Shear Modulus GVRH
16 GPa
Bulk Modulus KVRH
42 GPa
Elastic Anisotropy
0.23
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Mg_pv In_d
Final Energy/Atom
-1.9705 eV
Corrected Energy
-7.8821 eV
-7.8821 eV = -7.8821 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 51975

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)