material

GaBr3

ID:

mp-30953

DOI:

10.17188/1205293

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

Tags: Gallium bromide

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
-0.840 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
3.09 g/cm3

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

Decomposes To
Stable
Band Gap
3.347 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]
GaTe (mp-542812) <1 0 1> <1 0 0> 0.001 294.5
AlN (mp-661) <0 0 1> <1 0 -1> 0.001 236.0
DyScO3 (mp-31120) <1 1 0> <1 0 -1> 0.001 314.7
Mg (mp-153) <1 1 0> <1 1 0> 0.002 259.1
BaF2 (mp-1029) <1 0 0> <1 0 -1> 0.002 78.7
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 -1> 0.002 157.4
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.002 220.8
C (mp-48) <1 0 0> <0 1 0> 0.002 213.3
ZnO (mp-2133) <0 0 1> <0 0 1> 0.003 296.8
AlN (mp-661) <1 0 0> <1 0 0> 0.003 220.8
YAlO3 (mp-3792) <1 0 1> <0 1 1> 0.004 244.1
TbScO3 (mp-31119) <1 1 0> <1 0 -1> 0.004 314.7
GaSe (mp-1943) <0 0 1> <1 1 -1> 0.004 265.0
MgF2 (mp-1249) <1 1 0> <1 1 -1> 0.004 265.0
Au (mp-81) <1 0 0> <1 0 -1> 0.005 157.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.005 178.1
LaF3 (mp-905) <0 0 1> <1 0 -1> 0.005 314.7
ZnO (mp-2133) <1 0 1> <1 0 0> 0.006 294.5
InAs (mp-20305) <1 1 0> <1 0 1> 0.006 108.1
ZnTe (mp-2176) <1 1 0> <1 0 1> 0.006 108.1
C (mp-66) <1 1 0> <1 0 1> 0.006 108.1
SiC (mp-8062) <1 1 0> <1 0 1> 0.007 108.1
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.007 294.5
GaN (mp-804) <1 1 0> <1 1 0> 0.007 259.1
InP (mp-20351) <1 0 0> <1 0 -1> 0.008 314.7
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.008 294.5
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.008 73.6
SrTiO3 (mp-4651) <1 1 0> <1 0 -1> 0.008 314.7
CdSe (mp-2691) <1 1 0> <1 0 1> 0.008 108.1
Ag (mp-124) <1 0 0> <1 0 -1> 0.009 157.4
Bi2Se3 (mp-541837) <0 0 1> <1 0 -1> 0.009 314.7
GaSb (mp-1156) <1 1 0> <1 0 1> 0.009 108.1
TeO2 (mp-2125) <1 0 0> <1 0 1> 0.010 216.3
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.010 237.5
CdS (mp-672) <1 0 1> <1 0 0> 0.011 294.5
PbSe (mp-2201) <1 1 0> <1 0 1> 0.011 108.1
Ga2O3 (mp-886) <0 1 0> <0 1 0> 0.012 213.3
MgO (mp-1265) <1 0 0> <0 0 1> 0.012 178.1
AlN (mp-661) <1 0 1> <0 0 1> 0.013 296.8
BN (mp-984) <1 1 0> <0 0 1> 0.013 296.8
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.013 59.4
GdScO3 (mp-5690) <1 1 0> <1 0 -1> 0.013 314.7
GaN (mp-804) <1 0 0> <0 0 1> 0.014 296.8
Ag (mp-124) <1 1 0> <1 0 1> 0.014 216.3
PbSe (mp-2201) <1 0 0> <1 0 -1> 0.015 78.7
SrTiO3 (mp-4651) <0 0 1> <1 0 -1> 0.015 157.4
C (mp-48) <0 0 1> <0 0 1> 0.017 237.5
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.017 296.8
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.017 178.1
InSb (mp-20012) <1 0 0> <0 0 1> 0.018 178.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
6 2 1 0 -1 0
2 3 -1 0 -0 0
1 -1 6 0 -1 0
0 0 0 1 0 -0
-1 -0 -1 0 1 0
0 0 0 -0 0 1
Compliance Tensor Sij (10-12Pa-1)
295 -247 -103.7 0 153 0
-247 616.9 192.2 0 86.8 0
-103.7 192.2 237.2 0 115.2 0
0 0 0 1357 0 206.8
153 86.8 115.2 0 1466.1 0
0 0 0 206.8 0 1108.6
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
2 GPa
Elastic Anisotropy
3.57
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: Ga_d Br
Final Energy/Atom
-2.8191 eV
Corrected Energy
-45.1059 eV
-45.1059 eV = -45.1059 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 413456

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)