material

LuI3

ID:

mp-865521

DOI:

10.17188/1310800


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
-1.310 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
4.35 g/cm3

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

Decomposes To
Stable
Band Gap
2.180 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
  • 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]
SiC (mp-7631) <0 0 1> <0 0 1> 0.000 108.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.000 108.2
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.000 108.2
GaN (mp-804) <1 1 0> <1 0 1> 0.000 116.7
GaN (mp-804) <0 0 1> <0 0 1> 0.000 108.2
CdS (mp-672) <0 0 1> <0 0 1> 0.001 108.2
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.001 350.8
CsI (mp-614603) <1 1 1> <0 0 1> 0.001 108.2
CsI (mp-614603) <1 1 0> <1 0 0> 0.003 87.7
GaN (mp-804) <1 0 0> <1 0 0> 0.003 307.0
Mg (mp-153) <1 1 0> <1 0 1> 0.003 116.7
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.003 307.0
Ni (mp-23) <1 0 0> <1 1 0> 0.004 303.8
KCl (mp-23193) <1 1 0> <1 0 0> 0.004 175.4
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.004 350.8
C (mp-48) <0 0 1> <1 0 0> 0.005 219.3
CsI (mp-614603) <1 0 0> <1 1 0> 0.007 303.8
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.008 303.8
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.009 108.2
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.010 307.0
TiO2 (mp-390) <1 0 1> <1 0 0> 0.011 350.8
LiF (mp-1138) <1 1 0> <1 0 0> 0.012 263.1
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.013 131.6
AlN (mp-661) <0 0 1> <1 0 0> 0.015 219.3
LiF (mp-1138) <1 0 0> <1 0 0> 0.016 307.0
SrTiO3 (mp-4651) <0 0 1> <1 1 0> 0.016 151.9
Cu (mp-30) <1 1 0> <1 0 0> 0.017 350.8
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.017 233.5
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.017 350.8
AlN (mp-661) <1 1 1> <1 1 0> 0.019 227.9
Mg (mp-153) <1 1 1> <1 0 0> 0.019 307.0
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.020 219.3
SrTiO3 (mp-4651) <1 1 0> <1 1 0> 0.020 303.8
BN (mp-984) <1 1 1> <1 1 0> 0.022 303.8
MgO (mp-1265) <1 1 1> <1 0 0> 0.023 307.0
C (mp-48) <1 1 0> <1 0 1> 0.023 233.5
C (mp-48) <1 0 0> <1 0 0> 0.027 175.4
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.029 303.8
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.029 263.1
CaF2 (mp-2741) <1 0 0> <1 1 0> 0.030 151.9
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.030 303.8
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.030 219.3
NdGaO3 (mp-3196) <1 1 0> <1 1 0> 0.031 303.8
C (mp-48) <1 0 1> <1 0 0> 0.031 263.1
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.032 303.8
Mg (mp-153) <1 0 0> <1 0 0> 0.037 307.0
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.037 350.8
C (mp-48) <1 1 1> <1 1 0> 0.040 303.8
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.045 219.3
C (mp-66) <1 1 0> <1 0 0> 0.046 350.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
1 0 0 0 0 0
0 1 0 -0 0 0
0 0 51 -0 -0 0
0 0 -0 0 0 -0
0 0 -0 0 0 0
0 0 0 0 0 0
Compliance Tensor Sij (10-12Pa-1)
1106 -401.5 -0.8 0 0 0
-401.5 1106 -0.8 0 0 0
-0.8 -0.8 19.7 0 0 0
0 0 0 2873.2 0 0
0 0 0 0 2873.2 0
0 0 0 0 0 3015
Shear Modulus GV
4 GPa
Bulk Modulus KV
6 GPa
Shear Modulus GR
0 GPa
Bulk Modulus KR
1 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
3 GPa
Elastic Anisotropy
47.91
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: Lu_3 I
Final Energy/Atom
-3.5813 eV
Corrected Energy
-28.6503 eV
-28.6503 eV = -28.6503 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)