material

AgF

ID:

mp-7592

DOI:

10.17188/1291361


Tags: Silver fluoride

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
-1.194 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
6.62 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Te2W (mp-22693) <0 0 1> <1 0 0> -0.001 177.1
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.000 75.9
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.000 227.6
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.001 43.8
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.001 306.7
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.001 126.5
C (mp-66) <1 1 1> <1 0 0> 0.002 177.1
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.002 177.1
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.002 107.3
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.003 262.9
ZnO (mp-2133) <1 1 1> <1 0 0> 0.004 126.5
GaN (mp-804) <1 0 0> <1 1 0> 0.004 321.9
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.004 321.9
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.005 306.7
Mg (mp-153) <0 0 1> <1 0 0> 0.007 202.4
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.008 286.2
Fe3O4 (mp-19306) <1 0 0> <1 1 1> 0.008 219.1
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.009 227.6
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.009 202.4
WS2 (mp-224) <0 0 1> <1 0 0> 0.009 202.4
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.009 250.4
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.009 143.1
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.010 126.5
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.010 177.1
InSb (mp-20012) <1 1 1> <1 1 1> 0.011 306.7
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.012 252.9
Au (mp-81) <1 0 0> <1 0 0> 0.013 227.6
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.013 143.1
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.013 143.1
ZnO (mp-2133) <1 0 1> <1 1 1> 0.014 219.1
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.015 126.5
InAs (mp-20305) <1 1 0> <1 1 0> 0.016 107.3
CdTe (mp-406) <1 1 1> <1 1 1> 0.016 306.7
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.018 219.1
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.021 107.3
MgO (mp-1265) <1 0 0> <1 1 1> 0.021 219.1
LaF3 (mp-905) <1 0 0> <1 1 0> 0.022 107.3
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.023 278.2
GaSe (mp-1943) <0 0 1> <1 1 0> 0.026 250.4
SiC (mp-11714) <0 0 1> <1 1 1> 0.026 131.4
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.027 328.8
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.029 151.8
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.029 328.8
C (mp-48) <0 0 1> <1 0 0> 0.029 126.5
SiC (mp-7631) <0 0 1> <1 1 1> 0.030 131.4
SiC (mp-11714) <1 0 1> <1 1 0> 0.030 321.9
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.031 286.2
LiF (mp-1138) <1 1 1> <1 1 0> 0.031 143.1
CdS (mp-672) <0 0 1> <1 0 0> 0.031 75.9
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.032 286.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
67 60 60 0 0 0
60 67 60 0 0 0
60 60 67 0 0 0
0 0 0 -0 0 0
0 0 0 0 -0 0
0 0 0 0 0 -0
Compliance Tensor Sij (10-12Pa-1)
88.1 -41.4 -41.4 0 0 0
-41.4 88.1 -41.4 0 0 0
-41.4 -41.4 88.1 0 0 0
0 0 0 -2274.1 0 0
0 0 0 0 -2274.1 0
0 0 0 0 0 -2274.1
Shear Modulus GV
1 GPa
Bulk Modulus KV
62 GPa
Shear Modulus GR
-1 GPa
Bulk Modulus KR
62 GPa
Shear Modulus GVRH
0 GPa
Bulk Modulus KVRH
62 GPa
Elastic Anisotropy
-13.07
Poisson's Ratio
0.50

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: F Ag
Final Energy/Atom
-3.3205 eV
Corrected Energy
-6.6410 eV
-6.6410 eV = -6.6410 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 18008

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)