material

MgIn

ID:

mp-2313

DOI:

10.17188/1199255


Tags: Indium magnesium (1/1)

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
-0.097 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
4.89 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
P4/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
TeO2 (mp-2125) <1 0 1> <1 0 1> 0.005 233.5
PbSe (mp-2201) <1 1 1> <1 0 0> 0.010 202.3
Si (mp-149) <1 0 0> <1 0 1> 0.013 89.8
CeO2 (mp-20194) <1 0 0> <1 0 1> 0.013 89.8
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.014 106.7
TbScO3 (mp-31119) <0 1 1> <1 0 1> 0.016 53.9
Fe2O3 (mp-24972) <1 1 0> <1 1 0> 0.017 122.6
Mg (mp-153) <1 1 0> <1 0 1> 0.017 143.7
ZnO (mp-2133) <0 0 1> <0 0 1> 0.019 74.7
GaSb (mp-1156) <1 1 1> <1 0 0> 0.019 202.3
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.019 231.2
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.019 163.5
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.019 102.2
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.019 216.7
PbS (mp-21276) <1 1 0> <1 0 1> 0.020 305.4
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.021 143.0
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.022 303.4
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.022 224.2
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.022 160.1
WS2 (mp-224) <1 1 0> <1 0 1> 0.022 233.5
LiGaO2 (mp-5854) <1 0 1> <1 0 1> 0.023 89.8
DyScO3 (mp-31120) <0 1 1> <1 0 1> 0.024 53.9
GaN (mp-804) <1 1 1> <1 0 1> 0.025 215.6
MoS2 (mp-1434) <1 1 0> <1 0 1> 0.026 233.5
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.026 125.7
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.027 187.8
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.027 125.7
CdSe (mp-2691) <1 1 1> <1 0 0> 0.029 202.3
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.030 28.9
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.033 215.6
TePb (mp-19717) <1 0 0> <0 0 1> 0.034 42.7
C (mp-48) <1 0 1> <0 0 1> 0.036 160.1
CdSe (mp-2691) <1 1 0> <1 1 0> 0.037 163.5
CdSe (mp-2691) <1 0 0> <1 0 0> 0.039 115.6
LiTaO3 (mp-3666) <1 0 1> <1 0 1> 0.039 305.4
Al (mp-134) <1 1 1> <0 0 1> 0.041 224.2
GaSb (mp-1156) <1 1 0> <1 1 0> 0.041 163.5
Al (mp-134) <1 1 0> <0 0 1> 0.041 160.1
NaCl (mp-22862) <1 1 0> <1 1 0> 0.042 183.9
GaSb (mp-1156) <1 0 0> <1 0 0> 0.043 115.6
SiC (mp-8062) <1 1 0> <1 1 0> 0.045 81.7
SiC (mp-8062) <1 0 0> <1 0 0> 0.045 57.8
MoS2 (mp-1434) <1 1 1> <1 0 1> 0.046 233.5
C (mp-66) <1 1 0> <1 1 0> 0.047 163.5
PbSe (mp-2201) <1 1 0> <1 1 0> 0.049 163.5
PbSe (mp-2201) <1 0 0> <1 0 0> 0.051 115.6
ZnO (mp-2133) <1 0 1> <0 0 1> 0.053 117.4
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.055 224.2
LaF3 (mp-905) <1 0 0> <0 0 1> 0.056 53.4
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.057 163.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
67 28 24 0 0 0
28 67 24 0 0 0
24 24 72 0 0 0
0 0 0 10 0 0
0 0 0 0 10 0
0 0 0 0 0 17
Compliance Tensor Sij (10-12Pa-1)
19.2 -6.5 -4.3 0 0 0
-6.5 19.2 -4.3 0 0 0
-4.3 -4.3 16.9 0 0 0
0 0 0 98.3 0 0
0 0 0 0 98.3 0
0 0 0 0 0 60.3
Shear Modulus GV
16 GPa
Bulk Modulus KV
40 GPa
Shear Modulus GR
14 GPa
Bulk Modulus KR
40 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
40 GPa
Elastic Anisotropy
0.61
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Mg_pv In_d
Final Energy/Atom
-2.2544 eV
Corrected Energy
-4.5089 eV
-4.5089 eV = -4.5089 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 639937
  • 51972

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)