material

AgBr

ID:

mp-23231

DOI:

10.17188/1199351


Tags: Silver bromide HP Silver bromide - HP Silver bromide Silver bromide - B1 Bromargyrite

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
-0.335 eV

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

Energy Above Hull / Atom
0.037 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
6.22 g/cm3

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

Decomposes To
AgBr
Band Gap
0.731 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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]
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.000 273.9
AlN (mp-661) <0 0 1> <1 1 1> 0.000 59.3
Mg (mp-153) <0 0 1> <1 1 1> 0.000 237.2
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.001 137.0
CdSe (mp-2691) <1 0 0> <1 0 0> 0.001 308.2
CsI (mp-614603) <1 0 0> <1 0 0> 0.002 308.2
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.002 177.9
WS2 (mp-224) <1 1 1> <1 1 1> 0.002 237.2
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.004 237.2
WS2 (mp-224) <0 0 1> <1 1 1> 0.004 237.2
GaP (mp-2490) <1 0 0> <1 0 0> 0.005 273.9
GaSb (mp-1156) <1 0 0> <1 0 0> 0.006 308.2
C (mp-66) <1 1 0> <1 1 0> 0.008 145.3
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.010 308.2
Ag (mp-124) <1 1 1> <1 0 0> 0.012 239.7
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.012 145.3
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.013 273.9
BN (mp-984) <0 0 1> <1 1 0> 0.013 290.5
Mg (mp-153) <1 1 1> <1 0 0> 0.015 273.9
PbSe (mp-2201) <1 0 0> <1 0 0> 0.015 308.2
Cu (mp-30) <1 0 0> <1 0 0> 0.017 171.2
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.017 308.2
Te2W (mp-22693) <0 1 1> <1 1 0> 0.018 290.5
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 0.018 296.5
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.018 137.0
TePb (mp-19717) <1 0 0> <1 0 0> 0.019 171.2
GaN (mp-804) <1 1 1> <1 0 0> 0.019 273.9
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.022 308.2
InAs (mp-20305) <1 0 0> <1 0 0> 0.023 308.2
GaN (mp-804) <1 0 0> <1 1 0> 0.023 339.0
SiC (mp-8062) <1 0 0> <1 0 0> 0.024 171.2
Au (mp-81) <1 1 1> <1 0 0> 0.024 239.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.024 273.9
WS2 (mp-224) <1 1 0> <1 1 1> 0.027 237.2
GaTe (mp-542812) <1 0 0> <1 1 1> 0.033 177.9
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.034 145.3
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.037 308.2
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.038 205.4
C (mp-48) <1 0 0> <1 0 0> 0.039 308.2
Ag (mp-124) <1 1 0> <1 1 0> 0.041 48.4
C (mp-48) <1 1 1> <1 1 1> 0.042 237.2
Ag (mp-124) <1 0 0> <1 0 0> 0.042 34.2
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.043 171.2
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.043 59.3
Ni (mp-23) <1 1 0> <1 1 0> 0.045 193.7
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.046 273.9
Al (mp-134) <1 0 0> <1 0 0> 0.053 273.9
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.055 96.8
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.058 290.5
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.062 177.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
58 30 30 0 0 0
30 58 30 0 0 0
30 30 58 0 0 0
0 0 0 7 0 0
0 0 0 0 7 0
0 0 0 0 0 7
Compliance Tensor Sij (10-12Pa-1)
27 -9.3 -9.3 0 0 0
-9.3 27 -9.3 0 0 0
-9.3 -9.3 27 0 0 0
0 0 0 133.9 0 0
0 0 0 0 133.9 0
0 0 0 0 0 133.9
Shear Modulus GV
10 GPa
Bulk Modulus KV
40 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
40 GPa
Shear Modulus GVRH
10 GPa
Bulk Modulus KVRH
40 GPa
Elastic Anisotropy
0.46
Poisson's Ratio
0.39

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Br Ag
Final Energy/Atom
-2.5649 eV
Corrected Energy
-5.1298 eV
-5.1298 eV = -5.1298 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 157536
  • 56546
  • 56547
  • 56548
  • 65061
  • 65062
  • 52246
  • 53850

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)