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
  • 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)
275.7 -132 -132 0 0 0
-132 275.7 -132 0 0 0
-132 -132 275.7 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
4.30
Poisson's Ratio
0.44

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -0.25376 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.25376 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.25376
Piezoelectric Modulus ‖eijmax
0.14651 C/m2
Crystallographic Direction vmax
1.00000
1.00000
1.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
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


Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by

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)