material

MgIn3

ID:

mp-20566

DOI:

10.17188/1195713


Tags: Indium magnesium (3/1)

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
-0.047 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.007 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
6.02 g/cm3

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

Decomposes To
MgIn3
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]
Al (mp-134) <1 1 0> <1 1 0> 0.001 92.4
Al (mp-134) <1 1 1> <1 1 1> 0.001 113.2
Au (mp-81) <1 0 0> <1 0 0> 0.001 87.2
InAs (mp-20305) <1 1 1> <1 1 1> 0.002 264.2
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.004 264.2
GaSe (mp-1943) <0 0 1> <1 1 1> 0.004 37.7
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.004 123.3
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.006 108.9
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.007 43.6
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.007 61.6
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.008 184.9
SiC (mp-7631) <1 1 1> <1 1 0> 0.009 246.5
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.011 92.4
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.011 113.2
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.015 196.1
TbScO3 (mp-31119) <0 0 1> <1 1 1> 0.015 188.7
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.015 264.2
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.016 21.8
Ag (mp-124) <1 0 0> <1 0 0> 0.016 87.2
DyScO3 (mp-31120) <0 0 1> <1 1 1> 0.016 188.7
ZnO (mp-2133) <0 0 1> <1 1 1> 0.017 37.7
AlN (mp-661) <1 0 0> <1 0 0> 0.019 283.2
Mg (mp-153) <0 0 1> <1 1 1> 0.022 113.2
ZnO (mp-2133) <1 0 1> <1 0 0> 0.022 239.7
CdTe (mp-406) <1 0 0> <1 0 0> 0.024 43.6
CdTe (mp-406) <1 1 0> <1 1 0> 0.024 61.6
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.026 92.4
NaCl (mp-22862) <1 1 0> <1 1 0> 0.026 92.4
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.027 92.4
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.030 130.7
SiC (mp-7631) <1 1 0> <1 1 0> 0.030 246.5
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.031 264.2
SiC (mp-8062) <1 0 0> <1 0 0> 0.031 174.3
SiC (mp-8062) <1 1 0> <1 1 0> 0.032 246.5
InSb (mp-20012) <1 0 0> <1 0 0> 0.032 43.6
InSb (mp-20012) <1 1 0> <1 1 0> 0.032 61.6
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.034 92.4
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.035 92.4
BN (mp-984) <0 0 1> <1 1 0> 0.036 154.1
TePb (mp-19717) <1 0 0> <1 0 0> 0.037 43.6
TePb (mp-19717) <1 1 0> <1 1 0> 0.038 61.6
AlN (mp-661) <1 1 0> <1 1 0> 0.040 246.5
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.042 308.1
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.043 21.8
PbSe (mp-2201) <1 0 0> <1 0 0> 0.043 196.1
Ni (mp-23) <1 1 1> <1 1 1> 0.046 151.0
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.047 338.9
GaAs (mp-2534) <1 1 0> <1 1 0> 0.047 92.4
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.049 151.0
CdSe (mp-2691) <1 1 1> <1 1 1> 0.052 264.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
49 36 36 0 0 0
36 49 36 0 0 0
36 36 49 0 0 0
0 0 0 9 0 0
0 0 0 0 9 0
0 0 0 0 0 9
Compliance Tensor Sij (10-12Pa-1)
53 -22.4 -22.4 0 0 0
-22.4 53 -22.4 0 0 0
-22.4 -22.4 53 0 0 0
0 0 0 112.3 0 0
0 0 0 0 112.3 0
0 0 0 0 0 112.3
Shear Modulus GV
8 GPa
Bulk Modulus KV
40 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
40 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
40 GPa
Elastic Anisotropy
0.10
Poisson's Ratio
0.41

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Mg_pv In_d
Final Energy/Atom
-2.4867 eV
Corrected Energy
-9.9470 eV
-9.9470 eV = -9.9470 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 51978

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)