material

MoI3

ID:

mp-864733

DOI:

10.17188/1310112


Material Details

Final Magnetic Moment
5.270 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
0.028 eV

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

Energy Above Hull / Atom
0.028 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
4.12 g/cm3

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

Decomposes To
Mo + I
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal
We have not yet calculated a detailed bandstructure for this material
  • 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]
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.000 110.9
GaN (mp-804) <1 1 1> <1 0 0> 0.002 121.8
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.003 281.4
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.004 203.1
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.005 284.3
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.005 110.9
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.006 103.2
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.007 103.2
Ni (mp-23) <1 1 1> <1 0 0> 0.007 324.9
AlN (mp-661) <1 1 0> <1 0 1> 0.009 110.9
SiC (mp-8062) <1 1 1> <1 0 0> 0.009 203.1
ZnO (mp-2133) <0 0 1> <1 0 0> 0.010 284.3
SiC (mp-11714) <1 1 0> <1 0 1> 0.011 110.9
KTaO3 (mp-3614) <1 1 0> <1 1 1> 0.012 249.9
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.013 284.3
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.013 140.7
GaTe (mp-542812) <1 0 0> <1 0 1> 0.013 221.9
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.014 284.3
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.014 121.8
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.014 121.8
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.014 284.3
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.015 324.9
AlN (mp-661) <1 0 0> <1 0 0> 0.015 203.1
CdS (mp-672) <0 0 1> <1 1 0> 0.017 211.0
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.018 284.3
Al (mp-134) <1 1 0> <1 1 1> 0.018 249.9
CsI (mp-614603) <1 0 0> <1 0 0> 0.020 121.8
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.022 324.9
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.022 140.7
Al (mp-134) <1 1 1> <1 0 0> 0.023 284.3
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.023 162.4
CsI (mp-614603) <1 1 1> <0 0 1> 0.024 103.2
LaF3 (mp-905) <1 1 0> <1 1 0> 0.029 281.4
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.029 162.4
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.029 81.2
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.030 121.8
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.030 284.3
Ni (mp-23) <1 0 0> <1 0 0> 0.030 121.8
LiF (mp-1138) <1 0 0> <1 0 0> 0.032 284.3
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.032 324.9
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.033 140.7
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.034 211.0
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.034 103.2
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.035 324.9
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.036 203.1
CdS (mp-672) <1 0 0> <1 0 0> 0.037 284.3
GaN (mp-804) <1 1 0> <1 0 0> 0.039 284.3
Ni (mp-23) <1 1 0> <1 0 0> 0.040 324.9
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.043 284.3
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.043 284.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
2 1 0 -0 -0 0
1 2 0 0 0 0
0 0 45 -0 0 0
-0 0 -0 1 0 0
-0 0 0 0 1 -0
0 0 0 -0 0 0
Compliance Tensor Sij (10-12Pa-1)
778.7 -377.8 -0.4 0 0 0
-377.8 778.7 -0.4 0 0 0
-0.4 -0.4 22 0 0 0
0 0 0 1435.3 0 0
0 0 0 0 1435.3 0
0 0 0 0 0 2313
Shear Modulus GV
4 GPa
Bulk Modulus KV
6 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
1 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
3 GPa
Elastic Anisotropy
26.31
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: Mo_pv I
Final Energy/Atom
-3.8270 eV
Corrected Energy
-30.6161 eV
-30.6161 eV = -30.6161 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)