material

HoI3

ID:

mp-864657

DOI:

10.17188/1310086

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Material Details

Final Magnetic Moment
0.004 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
-1.365 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

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]
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TmI3 (mp-865353) 0.0058 0.000 2
DyI3 (mp-865005) 0.0522 0.000 2
VBr3 (mp-865473) 0.0456 0.000 2
VI3 (mp-865493) 0.0939 0.000 2
MoI3 (mp-864733) 0.0586 0.028 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: 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)