material

AgBr

ID:

mp-866291

DOI:

10.17188/1311539


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
-0.372 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
4.92 g/cm3

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

Decomposes To
Stable
Band Gap
1.171 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GaN (mp-804) <0 0 1> <1 1 1> 0.000 277.6
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.000 80.1
Te2W (mp-22693) <1 0 1> <1 0 0> 0.000 200.3
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.001 320.5
Ni (mp-23) <1 0 0> <1 0 0> 0.001 160.3
Ni (mp-23) <1 1 1> <1 1 1> 0.001 277.6
Mg (mp-153) <0 0 1> <1 0 0> 0.002 280.5
InP (mp-20351) <1 0 0> <1 0 0> 0.004 320.5
Si (mp-149) <1 1 0> <1 1 0> 0.007 170.0
Si (mp-149) <1 1 1> <1 1 1> 0.007 208.2
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.008 170.0
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.008 208.2
C (mp-48) <1 0 1> <1 1 0> 0.010 340.0
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.010 170.0
AlN (mp-661) <0 0 1> <1 1 0> 0.011 170.0
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.011 280.5
WS2 (mp-224) <0 0 1> <1 0 0> 0.012 280.5
Te2Mo (mp-602) <1 0 1> <1 1 1> 0.015 277.6
LaF3 (mp-905) <0 0 1> <1 1 0> 0.016 226.6
BN (mp-984) <0 0 1> <1 1 0> 0.017 283.3
Ag (mp-124) <1 1 1> <1 1 1> 0.020 208.2
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.020 320.5
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.020 240.4
SiC (mp-8062) <1 1 1> <1 0 0> 0.022 200.3
GaP (mp-2490) <1 1 0> <1 1 0> 0.024 170.0
GaP (mp-2490) <1 1 1> <1 1 1> 0.025 208.2
SiC (mp-7631) <0 0 1> <1 0 0> 0.025 200.3
SiC (mp-11714) <0 0 1> <1 0 0> 0.027 200.3
AlN (mp-661) <1 0 0> <1 0 0> 0.028 280.5
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.029 200.3
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.030 320.5
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.030 226.6
NaCl (mp-22862) <1 0 0> <1 0 0> 0.033 160.3
GaTe (mp-542812) <0 0 1> <1 1 0> 0.033 226.6
CdWO4 (mp-19387) <0 0 1> <1 1 1> 0.039 277.6
BN (mp-984) <1 0 1> <1 1 0> 0.039 340.0
PbS (mp-21276) <1 0 0> <1 0 0> 0.040 320.5
SiC (mp-7631) <1 0 0> <1 0 0> 0.042 280.5
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.042 69.4
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.042 69.4
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.047 320.5
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.047 170.0
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.048 208.2
Au (mp-81) <1 1 1> <1 1 1> 0.054 208.2
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.054 80.1
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.056 280.5
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.057 277.6
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.061 40.1
MgF2 (mp-1249) <1 1 1> <1 1 1> 0.062 208.2
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.064 56.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
30 28 28 0 0 0
28 30 28 0 0 0
28 28 30 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)
292 -140.1 -140.1 0 0 0
-140.1 292 -140.1 0 0 0
-140.1 -140.1 292 0 0 0
0 0 0 151 0 0
0 0 0 0 151 0
0 0 0 0 0 151
Shear Modulus GV
4 GPa
Bulk Modulus KV
28 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
28 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
28 GPa
Elastic Anisotropy
4.68
Poisson's Ratio
0.44

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
-0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
-0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.00000 C/m2
Crystallographic Direction vmax
0.00000
-1.00000
-0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
4.32 0.00 0.00
0.00 4.32 0.00
0.00 0.00 4.32
Dielectric Tensor εij (total)
7.39 -0.00 0.00
-0.00 7.39 0.00
0.00 0.00 7.39
Polycrystalline dielectric constant εpoly
(electronic contribution)
1.44
Polycrystalline dielectric constant εpoly
(total)
1.44
Refractive Index n
1.20
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Zn3CrS4 (mp-1080726) 0.0175 0.124 3
Zn3CrSe4 (mp-1095028) 0.0124 0.118 3
Zn3CrTe4 (mp-1087545) 0.0105 0.113 3
CdSnSb2 (mp-10063) 0.0250 0.000 3
GaCuS2 (mp-5238) 0.0192 0.001 3
FeCu2GeS4 (mp-917359) 0.0383 0.041 4
CoCu2GeS4 (mp-6498) 0.0382 0.061 4
CoCu2GeS4 (mp-560428) 0.0476 0.061 4
FeCu2GeS4 (mp-22053) 0.0260 0.041 4
FeCu2GeSe4 (mp-1087471) 0.0871 0.038 4
TiN (mp-998908) 0.0000 0.302 2
VN (mp-1001826) 0.0000 0.328 2
TaN (mp-1009833) 0.0000 0.493 2
CuN (mp-13117) 0.0000 0.785 2
HfC (mp-1002124) 0.0000 0.642 2
O2 (mp-1057818) 0.0000 1.954 1
Si (mp-149) 0.0000 0.000 1
Sn (mp-117) 0.0000 0.000 1
C (mp-66) 0.0000 0.134 1
Se (mp-12771) 0.0000 0.509 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

SEM images of necklace-like Ag/AgBr nano-heterostructures with 40% AgBr prepared with different injection rates. a)1.8mLmin1 (sample6), b)0.18mLmin1 (sample7). [...]
The chalcogenide membrane (AgBrAg2SAs2S3HgI2) was prepared according to the procedure described elsewhere [25]. The resultant melt was air quenched and a section of the membrane was fashioned into [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition AgBr.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ag Br
Final Energy/Atom
-2.6019 eV
Corrected Energy
-5.2039 eV
-5.2039 eV = -5.2039 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)