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 ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

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]
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

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiNi6O6F (mp-765554) 0.2658 0.060 4
Li2TiCrO4 (mp-773295) 0.2736 0.085 4
LiNiOF (mp-765787) 0.2509 0.041 4
LiNi4O4F (mp-765814) 0.2638 0.066 4
Li2FeCuO4 (mp-773460) 0.2552 0.045 4
HgSe (mp-957) 0.0000 0.160 2
LiBr (mp-23259) 0.0000 0.025 2
EuSe (mp-21009) 0.0000 0.000 2
CeSb (mp-387) 0.0000 0.000 2
YbSe (mp-286) 0.0000 0.000 2
KNaH2 (mp-1007637) 0.0000 0.055 3
MnCdO2 (mp-763469) 0.0000 0.053 3
ScH4Pd3 (mp-981386) 0.0000 0.035 3
CaCdO2 (mp-753287) 0.0000 0.000 3
RbNaH2 (mp-999274) 0.0000 0.105 3
As (mp-10) 0.0000 0.107 1
Sc (mp-1008681) 0.0000 0.716 1
C (mp-998866) 0.0000 2.757 1
Ca (mp-10683) 0.0000 0.396 1
Se (mp-7755) 0.0000 0.181 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

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)