material

GaCl3

ID:

mp-30952

DOI:

10.17188/1205292


Tags: Gallium chloride

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
NM
Formation Energy / Atom
-1.553 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
2.08 g/cm3

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

Decomposes To
Stable
Band Gap
4.279 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

Electronic Structure

Topological data for ICSD ID 413455 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations

Band Structure and Density of States

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

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]
Cu (mp-30) <1 0 0> <1 0 0> 0.000 223.0
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.000 55.7
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.000 278.7
Al (mp-134) <1 0 0> <1 0 0> 0.000 278.7
Ni (mp-23) <1 0 0> <1 0 0> 0.000 111.5
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.001 278.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.001 278.7
Mg (mp-153) <1 0 0> <1 0 0> 0.001 167.2
LaF3 (mp-905) <1 1 0> <1 1 0> 0.002 93.4
LiF (mp-1138) <1 1 0> <1 1 -1> 0.002 212.6
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.002 111.5
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.002 55.7
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.002 134.4
Ag (mp-124) <1 0 0> <1 0 0> 0.002 223.0
InSb (mp-20012) <1 0 0> <1 0 0> 0.002 223.0
CdTe (mp-406) <1 0 0> <1 0 0> 0.003 223.0
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.003 93.4
ZnO (mp-2133) <1 1 0> <0 1 1> 0.003 119.9
AlN (mp-661) <1 0 1> <0 0 1> 0.003 280.8
AlN (mp-661) <1 1 0> <0 1 0> 0.003 299.8
ZnO (mp-2133) <1 0 1> <1 1 0> 0.003 280.2
WSe2 (mp-1821) <1 0 0> <0 1 0> 0.004 149.9
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.004 278.7
Au (mp-81) <1 0 0> <1 0 0> 0.004 223.0
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.004 55.7
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.005 334.4
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.005 334.4
LiF (mp-1138) <1 0 0> <1 0 0> 0.005 278.7
GaP (mp-2490) <1 0 0> <1 0 0> 0.006 278.7
InP (mp-20351) <1 0 0> <1 0 0> 0.006 278.7
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.006 278.7
SiO2 (mp-6930) <1 0 0> <0 1 0> 0.007 224.8
GaN (mp-804) <1 0 0> <1 0 0> 0.007 167.2
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.007 278.7
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.007 280.2
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.007 111.5
GaSe (mp-1943) <1 0 0> <1 0 1> 0.007 134.4
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.007 223.0
Mg (mp-153) <0 0 1> <1 1 0> 0.008 280.2
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.008 278.7
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.008 167.2
PbS (mp-21276) <1 1 0> <1 1 1> 0.008 153.9
LiF (mp-1138) <1 1 1> <1 0 -1> 0.008 226.1
SiC (mp-8062) <1 1 0> <0 1 1> 0.008 239.8
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.009 223.0
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.009 280.2
WS2 (mp-224) <0 0 1> <1 1 0> 0.009 280.2
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.009 187.2
ZnTe (mp-2176) <1 1 1> <1 0 0> 0.009 334.4
CdS (mp-672) <0 0 1> <1 0 0> 0.010 278.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
5 1 2 0 -1 0
1 1 1 0 0 0
2 1 3 0 -0 0
0 0 0 1 0 -0
-1 0 -0 0 2 0
0 0 0 -0 0 1
Compliance Tensor Sij (10-12Pa-1)
342.6 -106.2 -164.9 0 208.4 0
-106.2 1428.1 -414 0 -103.4 0
-164.9 -414 616.4 0 -57.2 0
0 0 0 1095.7 0 174.2
208.4 -103.4 -57.2 0 643.9 0
0 0 0 174.2 0 1030.4
Shear Modulus GV
1 GPa
Bulk Modulus KV
2 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
1 GPa
Shear Modulus GVRH
1 GPa
Bulk Modulus KVRH
1 GPa
Elastic Anisotropy
3.34
Poisson's Ratio
0.22

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.46 -0.00 -0.05
-0.00 2.19 0.00
-0.05 0.00 2.40
Dielectric Tensor εij (total)
4.09 -0.00 -0.47
-0.00 2.90 0.00
-0.47 0.00 3.09
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.35
Polycrystalline dielectric constant εpoly
(total)
3.36
Refractive Index n
1.53
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Al2PdCl8 (mp-27452) 0.7158 0.000 3
CSCl2 (mp-554711) 0.4360 0.213 3
TlPS3 (mp-8249) 0.6589 0.000 3
Si2H2S3 (mp-28090) 0.7138 0.000 3
RbPS3 (mp-556953) 0.7308 0.000 3
Ge2C2(SeF2)3 (mp-541146) 0.7410 0.364 4
AlBr3 (mp-23288) 0.2867 0.000 2
GaCl3 (mp-571266) 0.2624 0.001 2
AlI3 (mp-30930) 0.3720 0.000 2
GaBr3 (mp-30953) 0.3366 0.000 2
GaI3 (mp-30954) 0.3717 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 Cl
Final Energy/Atom
-3.2508 eV
Corrected Energy
-26.0062 eV
-26.0062 eV = -26.0062 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 413455
Submitted by
User remarks:
  • Gallium chloride

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)