material

GaI3

ID:

mp-30954

DOI:

10.17188/1205294

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

Tags: Gallium iodide

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
Unknown
Formation Energy / Atom
-0.500 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
3.65 g/cm3

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

Decomposes To
Stable
Band Gap
2.362 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
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • 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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

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-11714) <1 1 0> <0 0 1> 0.000 271.8
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.001 124.3
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.001 255.3
C (mp-66) <1 0 0> <0 0 1> 0.002 203.8
Mg (mp-153) <1 0 1> <1 0 0> 0.002 170.2
MgO (mp-1265) <1 0 0> <0 0 1> 0.002 271.8
Al (mp-134) <1 0 0> <0 1 0> 0.002 245.2
TiO2 (mp-390) <1 1 1> <0 0 1> 0.002 271.8
GaSe (mp-1943) <0 0 1> <0 0 1> 0.003 203.8
KTaO3 (mp-3614) <1 0 0> <0 1 0> 0.004 245.2
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.004 203.8
GaN (mp-804) <1 0 1> <1 0 0> 0.004 170.2
CdTe (mp-406) <1 1 0> <1 0 1> 0.004 124.3
InSb (mp-20012) <1 1 0> <1 0 1> 0.005 124.3
SiC (mp-11714) <1 1 1> <0 0 1> 0.005 271.8
PbS (mp-21276) <1 0 0> <1 0 -1> 0.006 181.7
SiC (mp-8062) <1 1 0> <1 0 1> 0.006 248.6
TePb (mp-19717) <1 1 0> <1 0 1> 0.006 124.3
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.006 255.3
C (mp-48) <1 0 0> <1 0 0> 0.006 255.3
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.007 203.8
AlN (mp-661) <1 0 0> <1 0 0> 0.008 255.3
CdS (mp-672) <1 0 0> <1 0 0> 0.009 85.1
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.010 203.8
BN (mp-984) <0 0 1> <0 1 0> 0.013 245.2
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.013 203.8
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.015 248.6
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.015 255.3
InP (mp-20351) <1 0 0> <1 0 -1> 0.016 181.7
CdS (mp-672) <1 1 0> <1 0 1> 0.019 248.6
SiC (mp-11714) <0 0 1> <1 0 0> 0.019 255.3
SiC (mp-7631) <0 0 1> <1 0 0> 0.019 255.3
SiC (mp-11714) <1 0 0> <1 0 0> 0.023 255.3
Ga2O3 (mp-886) <1 1 -1> <0 1 0> 0.023 245.2
InSb (mp-20012) <1 0 0> <1 0 -1> 0.024 90.9
CdTe (mp-406) <1 0 0> <1 0 -1> 0.025 90.9
Ag (mp-124) <1 1 0> <1 0 -1> 0.026 272.6
Fe2O3 (mp-24972) <1 0 0> <1 0 -1> 0.026 272.6
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.027 203.8
Au (mp-81) <1 1 0> <1 0 -1> 0.028 272.6
Cu (mp-30) <1 0 0> <1 0 0> 0.028 170.2
SrTiO3 (mp-4651) <1 0 1> <1 0 -1> 0.031 272.6
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.038 135.9
PbS (mp-21276) <1 1 0> <1 0 0> 0.043 255.3
MgO (mp-1265) <1 1 0> <1 0 0> 0.045 255.3
TiO2 (mp-2657) <1 0 1> <1 1 -1> 0.046 152.6
ZrO2 (mp-2858) <1 0 -1> <1 0 -1> 0.047 181.7
TiO2 (mp-390) <1 0 1> <0 0 1> 0.051 271.8
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.053 271.8
TePb (mp-19717) <1 0 0> <0 0 1> 0.062 135.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
2 0 0 0 -0 0
0 1 0 0 0 0
0 0 4 0 0 0
0 0 0 1 0 -0
-0 0 0 0 1 0
0 0 0 -0 0 1
Compliance Tensor Sij (10-12Pa-1)
439.7 -104.3 -56.7 0 167.2 0
-104.3 1049.7 -33.1 0 -318 0
-56.7 -33.1 274.8 0 -67.6 0
0 0 0 1428.5 0 5.8
167.2 -318 -67.6 0 1215.2 0
0 0 0 5.8 0 870.6
Shear Modulus GV
1 GPa
Bulk Modulus KV
1 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
1 GPa
Shear Modulus GVRH
1 GPa
Bulk Modulus KVRH
1 GPa
Elastic Anisotropy
1.45
Poisson's Ratio
0.11

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: Ga_d I
Final Energy/Atom
-2.3970 eV
Corrected Energy
-38.3521 eV
-38.3521 eV = -38.3521 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 413457

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)