material

LuI3

ID:

mp-865521

DOI:

10.17188/1310800


Material Details

Final Magnetic Moment
-0.001 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
-1.311 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

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%)

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)
1106.2 -401.3 -0.8 0 0 0
-401.3 1106.2 -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 3015.2
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
PmI3 (mp-863695) 0.0670 0.000 2
TbI3 (mp-863264) 0.0232 0.000 2
DyI3 (mp-865005) 0.0686 0.000 2
LuBr3 (mp-866214) 0.0824 0.000 2
VI3 (mp-865493) 0.1104 0.000 2
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: 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)