material

HoI3

ID:

mp-864657

DOI:

10.17188/1310086

Warnings: [?]
  1. Volume change > 20.0%

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
-1.364 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
3.81 g/cm3

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

Decomposes To
Stable
Band Gap
2.217 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]
Ag (mp-124) <1 1 1> <0 0 1> 0.000 119.7
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.000 119.7
Au (mp-81) <1 1 1> <0 0 1> 0.000 119.7
C (mp-48) <1 0 1> <1 0 1> 0.002 257.0
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.004 233.9
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.005 128.5
InP (mp-20351) <1 0 0> <1 0 0> 0.005 140.3
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.006 128.5
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.007 327.4
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.008 187.1
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.009 119.7
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.010 280.6
WS2 (mp-224) <1 1 1> <1 0 0> 0.012 233.9
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.012 144.5
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.012 280.6
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.013 280.6
Mg (mp-153) <0 0 1> <1 0 0> 0.014 233.9
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.017 233.9
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.017 233.9
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.020 187.1
Mg (mp-153) <1 0 0> <1 0 0> 0.021 327.4
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.021 327.4
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.023 119.7
C (mp-66) <1 0 0> <1 0 0> 0.026 187.1
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.027 280.6
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.033 187.1
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.033 327.4
LiF (mp-1138) <1 1 1> <1 0 0> 0.034 233.9
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.034 46.8
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.035 280.6
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.035 187.1
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.035 280.6
ZnO (mp-2133) <0 0 1> <1 1 0> 0.036 243.0
Al (mp-134) <1 1 1> <1 0 0> 0.038 233.9
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.041 46.8
PbS (mp-21276) <1 0 0> <1 0 0> 0.041 140.3
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.052 243.0
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.054 233.9
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.057 233.9
ZnO (mp-2133) <1 0 1> <1 0 0> 0.063 233.9
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.065 327.4
TiO2 (mp-390) <0 0 1> <1 0 0> 0.077 280.6
MgO (mp-1265) <1 0 0> <1 0 0> 0.080 140.3
MgO (mp-1265) <1 1 1> <1 1 0> 0.082 243.0
PbSe (mp-2201) <1 0 0> <1 0 0> 0.088 233.9
GaN (mp-804) <0 0 1> <1 0 0> 0.089 233.9
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.094 93.5
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.095 187.1
GaSb (mp-1156) <1 0 0> <1 0 0> 0.111 233.9
Au (mp-81) <1 0 0> <1 0 0> 0.114 140.3
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 48 -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)
2206.2 -1061 -4.5 0 0 0
-1061 2206.2 -4.5 0 0 0
-4.5 -4.5 20.9 0 0 0
0 0 0 2716.3 0 0
0 0 0 0 2716.3 0
0 0 0 0 0 6534.3
Shear Modulus GV
3 GPa
Bulk Modulus KV
6 GPa
Shear Modulus GR
0 GPa
Bulk Modulus KR
0 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
3 GPa
Elastic Anisotropy
72.55
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Ho_3 I
Final Energy/Atom
-3.6488 eV
Corrected Energy
-29.1900 eV
-29.1900 eV = -29.1900 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)