material

MgIn3

ID:

mp-20566

DOI:

10.17188/1195713


Tags: High pressure experimental phase 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
Non-magnetic
Formation Energy / Atom
-0.043 eV

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

Energy Above Hull / Atom
0.006 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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCu2Ni (mp-30593) 0.1125 0.003 3
CrCoPt2 (mp-570863) 0.0492 0.036 3
LiCa6Ge (mp-12609) 0.0000 0.194 3
GaFeNi2 (mp-1065359) 0.0412 0.074 3
GaCo2Ni (mp-1018060) 0.0157 0.079 3
Cr8Ni50Mo15W2 (mp-767372) 0.2155 0.030 4
CrFeCoNi (mp-1012640) 0.3608 0.060 4
CrFeCoNi (mp-1096923) 0.4019 0.132 4
Sr3Cr (mp-980946) 0.0000 0.483 2
FeNi3 (mp-1418) 0.0000 0.000 2
YPt3 (mp-2403) 0.0000 0.000 2
Pr3Ga (mp-11406) 0.0000 0.063 2
TbPb3 (mp-21156) 0.0000 0.000 2
Na (mp-974558) 0.0000 0.003 1
Br (mp-998870) 0.0000 0.656 1
Mn (mp-8634) 0.0000 0.075 1
Pb (mp-20483) 0.0000 0.000 1
Cu (mp-30) 0.0000 0.000 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Mg_pv In_d
Final Energy/Atom
-2.4878 eV
Corrected Energy
-9.9511 eV
-9.9511 eV = -9.9511 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 51978
Submitted by
User remarks:
  • High pressure experimental phase
  • Indium magnesium (3/1)

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)