material

GaCl3

ID:

mp-30952

DOI:

10.17188/1205292

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

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
Unknown
Formation Energy / Atom
-1.549 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
4.163 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

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%)

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 -106.1 -164.9 0 208.5 0
-106.1 1427.7 -413.5 0 -103.4 0
-164.9 -413.5 616.1 0 -57.3 0
0 0 0 1095.7 0 174.2
208.5 -103.4 -57.3 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

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
108
U Values
--
Pseudopotentials
VASP PAW: Cl Ga_d
Final Energy/Atom
-3.2468 eV
Corrected Energy
-25.9741 eV
-25.9741 eV = -25.9741 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 413455

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)