material

Mg2In

ID:

mp-31326

DOI:

10.17188/1205592


Tags: Indium magnesium (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
-0.093 eV

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

Energy Above Hull / Atom
0.003 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
3.87 g/cm3

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

Decomposes To
Mg3In + MgIn
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
P62m [189]
Hall
P 6 2
Point Group
6m2
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.000 150.0
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.000 183.8
CdS (mp-672) <0 0 1> <0 0 1> 0.000 61.3
AlN (mp-661) <0 0 1> <1 1 1> 0.002 237.2
Mg (mp-153) <0 0 1> <0 0 1> 0.003 61.3
InP (mp-20351) <1 1 1> <0 0 1> 0.004 61.3
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.005 288.6
CdS (mp-672) <1 0 1> <1 0 0> 0.006 259.7
SiC (mp-8062) <1 1 0> <1 1 0> 0.009 299.9
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.010 199.9
Au (mp-81) <1 1 0> <1 0 0> 0.011 173.2
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.012 67.7
C (mp-48) <1 0 1> <1 0 0> 0.012 317.5
InP (mp-20351) <1 1 0> <1 0 0> 0.014 202.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.014 61.3
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.018 86.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.019 61.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.020 61.3
ZnO (mp-2133) <0 0 1> <1 0 0> 0.022 346.3
BN (mp-984) <0 0 1> <1 0 0> 0.022 202.0
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.023 144.3
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.024 259.7
PbS (mp-21276) <1 0 0> <1 0 0> 0.026 144.3
CeO2 (mp-20194) <1 0 0> <1 1 1> 0.026 237.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.027 183.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.027 183.8
Si (mp-149) <1 0 0> <1 1 1> 0.029 237.2
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.032 288.6
LaF3 (mp-905) <0 0 1> <0 0 1> 0.035 183.8
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.039 144.3
PbS (mp-21276) <1 1 0> <1 0 0> 0.041 202.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.042 144.3
CdS (mp-672) <1 0 0> <1 1 0> 0.044 199.9
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.045 183.8
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.052 230.9
Cu (mp-30) <1 0 0> <1 0 0> 0.056 259.7
GaN (mp-804) <0 0 1> <0 0 1> 0.056 245.0
Cu (mp-30) <1 1 0> <1 1 0> 0.058 150.0
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.064 288.6
GaTe (mp-542812) <1 0 -1> <0 0 1> 0.065 306.3
Te2W (mp-22693) <0 1 1> <1 0 0> 0.068 57.7
Mg (mp-153) <1 0 0> <1 0 0> 0.071 115.4
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.071 144.3
GaTe (mp-542812) <0 0 1> <0 0 1> 0.073 306.3
NaCl (mp-22862) <1 0 0> <1 0 0> 0.079 288.6
C (mp-66) <1 0 0> <1 0 0> 0.082 259.7
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.082 317.5
InP (mp-20351) <1 0 0> <1 0 0> 0.084 144.3
CdS (mp-672) <1 1 1> <1 0 0> 0.090 317.5
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.093 288.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
65 29 34 0 0 0
29 65 34 0 0 0
34 34 42 0 0 0
0 0 0 11 0 0
0 0 0 0 11 0
0 0 0 0 0 18
Compliance Tensor Sij (10-12Pa-1)
26.8 -0.8 -21.3 0 0 0
-0.8 26.8 -21.3 0 0 0
-21.3 -21.3 58.6 0 0 0
0 0 0 94.3 0 0
0 0 0 0 94.3 0
0 0 0 0 0 55.2
Shear Modulus GV
13 GPa
Bulk Modulus KV
41 GPa
Shear Modulus GR
11 GPa
Bulk Modulus KR
39 GPa
Shear Modulus GVRH
12 GPa
Bulk Modulus KVRH
40 GPa
Elastic Anisotropy
0.85
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: In_d Mg_pv
Final Energy/Atom
-2.0623 eV
Corrected Energy
-18.5609 eV
-18.5609 eV = -18.5609 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 51974

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)