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: High pressure experimental phase Gallium bromide

Material Details

Final Magnetic Moment
-0.002 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
-0.838 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 ↑ ↓

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]
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
KPS3 (mp-8267) 0.6362 0.000 3
CsPS3 (mp-504838) 0.6468 0.000 3
CSCl2 (mp-554711) 0.3748 0.213 3
TlPS3 (mp-8249) 0.5912 0.000 3
RbPS3 (mp-556953) 0.6248 0.000 3
Ge2C2(SeF2)3 (mp-541146) 0.7331 0.349 4
AlBr3 (mp-23288) 0.1934 0.000 2
InI3 (mp-567789) 0.2551 0.000 2
AlI3 (mp-30930) 0.1962 0.000 2
GaCl3 (mp-30952) 0.3366 0.000 2
GaI3 (mp-30954) 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 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
Submitted by
User remarks:
  • High pressure experimental phase
  • Gallium bromide

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)