material

Au3Br
ID:

mp-984614
DOI:

10.17188/1316585

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
Non-magnetic
Formation Energy / Atom
0.350 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.418 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
14.06 g/cm3

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

Decomposes To
AuBr + Au
Band Gap
0.089 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal
We have not yet calculated a detailed bandstructure for this material

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.

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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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA† [Å2]
AlN (mp-661) <0 0 1> <0 0 1> 176.7
AlN (mp-661) <1 0 0> <1 1 1> 112.3
AlN (mp-661) <1 0 1> <1 0 0> 263.9
AlN (mp-661) <1 1 1> <1 0 0> 263.9
CeO2 (mp-20194) <1 0 0> <0 0 1> 141.3
CeO2 (mp-20194) <1 1 0> <1 0 0> 339.3
GaAs (mp-2534) <1 0 0> <0 0 1> 159.0
BaF2 (mp-1029) <1 0 0> <0 0 1> 159.0
BaF2 (mp-1029) <1 1 0> <1 0 0> 113.1
GaN (mp-804) <0 0 1> <0 0 1> 247.3
GaN (mp-804) <1 0 1> <0 0 1> 212.0
GaN (mp-804) <1 0 0> <1 0 1> 208.2
GaN (mp-804) <1 1 0> <0 0 1> 318.0
GaN (mp-804) <1 1 1> <1 1 0> 266.6
SiO2 (mp-6930) <1 0 1> <1 0 0> 301.6
KCl (mp-23193) <1 1 0> <1 0 0> 113.1
KCl (mp-23193) <1 0 0> <0 0 1> 159.0
DyScO3 (mp-31120) <0 1 0> <0 0 1> 300.3
DyScO3 (mp-31120) <1 0 0> <1 1 1> 224.7
InAs (mp-20305) <1 1 0> <1 0 0> 113.1
DyScO3 (mp-31120) <0 0 1> <0 0 1> 282.7
DyScO3 (mp-31120) <0 1 1> <1 0 1> 166.5
DyScO3 (mp-31120) <1 0 1> <1 0 1> 166.5
DyScO3 (mp-31120) <1 1 0> <0 0 1> 300.3
DyScO3 (mp-31120) <1 1 1> <1 0 1> 208.2
InAs (mp-20305) <1 0 0> <0 0 1> 159.0
InAs (mp-20305) <1 1 1> <1 0 0> 263.9
ZnSe (mp-1190) <1 0 0> <0 0 1> 159.0
KTaO3 (mp-3614) <1 0 0> <0 0 1> 141.3
KTaO3 (mp-3614) <1 1 0> <1 0 1> 208.2
CdS (mp-672) <0 0 1> <0 0 1> 123.7
CdS (mp-672) <1 0 0> <0 0 1> 88.3
CdS (mp-672) <1 1 0> <1 0 1> 291.4
LiF (mp-1138) <1 0 0> <0 0 1> 17.7
KTaO3 (mp-3614) <1 1 1> <0 0 1> 318.0
CdS (mp-672) <1 0 1> <0 0 1> 194.3
LiF (mp-1138) <1 1 0> <0 0 1> 123.7
LiF (mp-1138) <1 1 1> <0 0 1> 88.3
Te2W (mp-22693) <0 0 1> <0 0 1> 282.7
Te2W (mp-22693) <0 1 0> <0 0 1> 335.7
YVO4 (mp-19133) <1 0 0> <0 0 1> 229.7
YVO4 (mp-19133) <1 0 1> <0 0 1> 265.0
Te2W (mp-22693) <0 1 1> <1 0 0> 301.6
YVO4 (mp-19133) <1 1 0> <0 0 1> 265.0
Te2Mo (mp-602) <0 0 1> <0 0 1> 194.3
Ag (mp-124) <1 0 0> <0 0 1> 17.7
TePb (mp-19717) <1 0 0> <0 0 1> 88.3
Te2Mo (mp-602) <1 0 0> <0 0 1> 335.7
Ag (mp-124) <1 1 0> <1 0 0> 75.4
Ag (mp-124) <1 1 1> <0 0 1> 88.3
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

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Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnIn3 (mp-971832) 0.0259 0.057 2
ZnPb3 (mp-971775) 0.0025 0.119 2
Tl3H (mp-971835) 0.0027 0.408 2
RbF3 (mp-975337) 0.0161 0.202 2
Th3S (mp-978993) 0.0192 0.752 2
ZnCu2Ni (mp-30593) 0.5592 0.002 3
GaCo2Ni (mp-20551) 0.0069 0.086 3
Na (mp-974920) 0.1063 0.003 1
Rb (mp-975519) 0.0193 0.003 1
Sn (mp-623511) 0.1291 0.067 1
In (mp-85) 0.2660 0.000 1
Tl (mp-151) 0.1291 0.019 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Au Br
Final Energy/Atom
-2.5129 eV
Corrected Energy
-10.0516 eV
-10.0516 eV = -10.0516 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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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)