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: High pressure experimental phase Gallium iodide

Material Details

Final Magnetic Moment
-0.003 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
-0.498 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 ↑ ↓

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%)

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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
KPS3 (mp-8267) 0.6055 0.000 3
CsPS3 (mp-504838) 0.6337 0.000 3
CSCl2 (mp-554711) 0.3651 0.213 3
TlPS3 (mp-8249) 0.5725 0.000 3
RbPS3 (mp-556953) 0.6034 0.000 3
Ge2C2(SeF2)3 (mp-541146) 0.7454 0.349 4
BH3 (mp-634117) 0.3631 0.000 2
AlBr3 (mp-23288) 0.2050 0.000 2
InI3 (mp-567789) 0.2140 0.000 2
AlI3 (mp-30930) 0.1045 0.000 2
GaBr3 (mp-30953) 0.1370 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: 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
Submitted by
User remarks:
  • High pressure experimental phase
  • Gallium 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)