material

SbI3

ID:

mp-23281

DOI:

10.17188/1199390

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

Tags: High pressure experimental phase Antimony iodide Antimony iodide - HP

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
FM
Formation Energy / Atom
-0.362 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
4.29 g/cm3

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

Decomposes To
Stable
Band Gap
2.152 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
R3 [148]
Hall
-R 3
Point Group
3
Crystal System
trigonal
We have not yet calculated a detailed bandstructure for this material

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
BN (mp-984) <0 0 1> <0 0 1> 152.7
BN (mp-984) <1 0 0> <1 0 0> 175.6
BN (mp-984) <1 0 1> <1 0 1> 182.9
Al (mp-134) <1 1 1> <0 0 1> 203.6
CdTe (mp-406) <1 1 0> <0 0 1> 254.5
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 203.6
TiO2 (mp-2657) <1 1 0> <0 0 1> 254.5
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 203.6
C (mp-66) <1 1 1> <0 0 1> 152.7
AlN (mp-661) <1 0 1> <0 0 1> 305.4
CeO2 (mp-20194) <1 0 0> <0 0 1> 152.7
GaP (mp-2490) <1 1 1> <0 0 1> 50.9
CeO2 (mp-20194) <1 1 0> <0 0 1> 203.6
CeO2 (mp-20194) <1 1 1> <0 0 1> 50.9
BaF2 (mp-1029) <1 1 1> <0 0 1> 203.6
GaN (mp-804) <1 0 1> <0 0 1> 254.5
Ni (mp-23) <1 0 0> <0 0 1> 305.4
Ni (mp-23) <1 1 1> <0 0 1> 152.7
InSb (mp-20012) <1 1 0> <0 0 1> 254.5
PbSe (mp-2201) <1 1 1> <0 0 1> 203.6
SiO2 (mp-6930) <0 0 1> <0 0 1> 152.7
SiO2 (mp-6930) <1 0 0> <0 0 1> 305.4
KCl (mp-23193) <1 1 1> <0 0 1> 203.6
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 175.6
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 305.4
InAs (mp-20305) <1 1 1> <0 0 1> 203.6
KTaO3 (mp-3614) <1 1 1> <0 0 1> 203.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 152.7
CdS (mp-672) <0 0 1> <0 0 1> 203.6
LiF (mp-1138) <1 1 1> <0 0 1> 203.6
Si (mp-149) <1 0 0> <0 0 1> 152.7
Si (mp-149) <1 1 0> <0 0 1> 203.6
Si (mp-149) <1 1 1> <0 0 1> 50.9
Au (mp-81) <1 1 1> <0 0 1> 203.6
CdSe (mp-2691) <1 1 1> <0 0 1> 203.6
TePb (mp-19717) <1 0 0> <0 0 1> 254.5
TePb (mp-19717) <1 1 0> <0 0 1> 254.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 152.7
Ag (mp-124) <1 1 1> <0 0 1> 203.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 50.9
GaSe (mp-1943) <0 0 1> <0 0 1> 50.9
BN (mp-984) <1 1 0> <0 0 1> 101.8
CaCO3 (mp-3953) <0 0 1> <0 0 1> 152.7
YAlO3 (mp-3792) <0 1 0> <0 0 1> 203.6
YAlO3 (mp-3792) <1 0 0> <0 0 1> 203.6
TiO2 (mp-2657) <0 0 1> <0 0 1> 254.5
CdWO4 (mp-19387) <0 0 1> <1 0 1> 182.9
TiO2 (mp-390) <1 0 0> <0 0 1> 152.7
CsI (mp-614603) <1 0 0> <0 0 1> 305.4
CsI (mp-614603) <1 1 0> <1 0 0> 175.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
16 5 0 -0 0 0
5 16 0 0 0 0
0 0 2 0 0 0
-0 0 0 0 0 0
0 0 0 0 0 -0
0 0 0 0 -0 5
Compliance Tensor Sij (10-12Pa-1)
71.4 -24 -7.2 12 1.4 0
-24 71.4 -7.2 -12 -1.4 0
-7.2 -7.2 481.1 0 0 0
12 -12 0 2155.5 0 -2.9
1.4 -1.4 0 0 2155.5 24
0 0 0 -2.9 24 190.7
Shear Modulus GV
3 GPa
Bulk Modulus KV
5 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
3 GPa
Elastic Anisotropy
13.42
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZrFeCl6 (mp-28208) 0.2503 0.020 3
HfFeCl6 (mp-28220) 0.2769 0.012 3
BaUI6 (mp-574430) 0.5517 0.000 3
RbGeIO6 (mp-549697) 0.7211 0.000 4
YI3 (mp-571442) 0.0866 0.000 2
TiCl3 (mp-567354) 0.1510 0.029 2
InBr3 (mp-570219) 0.1323 0.000 2
BiI3 (mp-569157) 0.1322 0.001 2
BiI3 (mp-22849) 0.0654 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: Sb I
Final Energy/Atom
-2.5336 eV
Corrected Energy
-20.2689 eV
-20.2689 eV = -20.2689 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 56572
  • 26082
  • 56569
Submitted by
User remarks:
  • High pressure experimental phase
  • Antimony iodide

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)