material

ErI3

ID:

mp-866003

DOI:

10.17188/1311174


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
-1.346 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
4.36 g/cm3

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

Decomposes To
Stable
Band Gap
2.038 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]
Mg (mp-153) <0 0 1> <0 0 1> 0.000 105.0
GaN (mp-804) <1 1 1> <1 0 0> 0.000 306.7
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.001 105.0
LiF (mp-1138) <1 1 0> <1 1 1> 0.001 259.0
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.002 306.7
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.002 306.7
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.002 259.0
CsI (mp-614603) <1 1 1> <0 0 1> 0.002 105.0
GaTe (mp-542812) <1 0 0> <1 0 1> 0.004 227.5
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.004 219.1
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.004 219.1
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.004 105.0
PbSe (mp-2201) <1 0 0> <1 0 0> 0.005 306.7
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.005 113.7
Mg (mp-153) <1 1 0> <1 0 1> 0.006 113.7
ZnO (mp-2133) <1 0 1> <1 0 0> 0.006 219.1
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.007 350.5
GaSb (mp-1156) <1 0 0> <1 0 0> 0.007 306.7
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.009 303.6
CdSe (mp-2691) <1 0 0> <1 0 0> 0.010 306.7
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.011 306.7
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.014 303.6
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.014 350.5
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.014 350.5
TiO2 (mp-390) <0 0 1> <1 1 1> 0.017 129.5
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.018 303.6
LaAlO3 (mp-2920) <1 0 1> <1 0 0> 0.020 306.7
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.022 350.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.023 175.3
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.024 219.1
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.027 306.7
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.027 227.7
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.027 350.5
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.028 131.5
SiC (mp-8062) <1 0 0> <1 0 0> 0.030 306.7
BN (mp-984) <1 0 1> <1 1 0> 0.030 303.6
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.043 306.7
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.043 303.6
C (mp-48) <1 1 1> <1 1 0> 0.045 303.6
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.047 306.7
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.047 350.5
InAs (mp-20305) <1 0 0> <1 0 0> 0.049 306.7
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.054 303.6
InSb (mp-20012) <1 1 0> <1 1 1> 0.054 129.5
AlN (mp-661) <1 1 0> <1 0 0> 0.057 219.1
CdTe (mp-406) <1 1 0> <1 1 1> 0.057 129.5
AlN (mp-661) <1 0 0> <1 0 0> 0.058 262.9
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.061 219.1
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.063 219.1
CdS (mp-672) <1 1 1> <1 0 0> 0.067 262.9
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 46 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)
1446 -222.8 4.1 0 0 0
-222.8 1446 4.1 0 0 0
4.1 4.1 21.6 0 0 0
0 0 0 6700.8 0 0
0 0 0 0 6700.8 0
0 0 0 0 0 3337.6
Shear Modulus GV
3 GPa
Bulk Modulus KV
5 GPa
Shear Modulus GR
0 GPa
Bulk Modulus KR
0 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
3 GPa
Elastic Anisotropy
76.28
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Er_3 I
Final Energy/Atom
-3.6274 eV
Corrected Energy
-29.0195 eV
-29.0195 eV = -29.0195 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)