material

ZnAgF3

ID:

mp-14099

DOI:

10.17188/1189928


Tags: Silver zinc 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
-2.016 eV

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

Energy Above Hull / Atom
0.036 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
5.66 g/cm3

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

Decomposes To
ZnAgF3
Band Gap
1.589 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
Pm3m [221]
Hall
-P 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 1 0> <1 1 0> 0.000 258.1
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.000 28.7
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.000 28.7
GaSb (mp-1156) <1 1 1> <1 1 1> 0.000 201.1
Ge (mp-32) <1 1 0> <1 1 0> 0.000 46.9
Ge (mp-32) <1 0 0> <1 0 0> 0.000 33.2
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.000 149.3
Si (mp-149) <1 0 0> <1 0 0> 0.001 149.3
PbSe (mp-2201) <1 1 1> <1 1 1> 0.001 201.1
WS2 (mp-224) <0 0 1> <1 1 1> 0.003 114.9
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.003 114.9
CdSe (mp-2691) <1 1 1> <1 1 1> 0.003 201.1
GaP (mp-2490) <1 1 0> <1 1 0> 0.004 258.1
GaAs (mp-2534) <1 1 0> <1 1 0> 0.005 46.9
GaAs (mp-2534) <1 0 0> <1 0 0> 0.005 33.2
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.007 93.8
WSe2 (mp-1821) <1 0 1> <1 1 0> 0.007 305.0
LiF (mp-1138) <1 1 1> <1 1 1> 0.010 28.7
LiF (mp-1138) <1 1 0> <1 1 0> 0.010 23.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.010 16.6
InSb (mp-20012) <1 1 0> <1 1 0> 0.011 187.7
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.012 70.4
MgAl2O4 (mp-3536) <1 1 1> <1 1 1> 0.013 114.9
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.014 93.8
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.014 66.4
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.014 46.9
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.015 33.2
CdTe (mp-406) <1 1 0> <1 1 0> 0.017 187.7
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.018 265.4
Mg (mp-153) <0 0 1> <1 1 1> 0.019 114.9
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.019 215.7
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.027 258.1
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.028 211.2
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.029 315.2
CdS (mp-672) <1 0 1> <1 1 0> 0.030 164.2
CdS (mp-672) <0 0 1> <1 1 1> 0.034 201.1
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.035 93.8
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.043 315.2
Ni (mp-23) <1 1 1> <1 1 1> 0.044 86.2
Ni (mp-23) <1 1 0> <1 1 0> 0.045 70.4
WSe2 (mp-1821) <1 1 0> <1 1 0> 0.045 258.1
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.051 201.1
LaF3 (mp-905) <1 0 1> <1 0 0> 0.052 282.0
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.056 305.0
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.058 86.2
InAs (mp-20305) <1 1 1> <1 1 1> 0.061 201.1
GaN (mp-804) <0 0 1> <1 1 1> 0.065 114.9
KCl (mp-23193) <1 0 0> <1 0 0> 0.075 82.9
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.077 315.2
BN (mp-984) <0 0 1> <1 1 1> 0.079 86.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
126 58 58 0 0 0
58 126 58 0 0 0
58 58 126 0 0 0
0 0 0 20 0 0
0 0 0 0 20 0
0 0 0 0 0 20
Compliance Tensor Sij (10-12Pa-1)
11.3 -3.6 -3.6 0 0 0
-3.6 11.3 -3.6 0 0 0
-3.6 -3.6 11.3 0 0 0
0 0 0 50.1 0 0
0 0 0 0 50.1 0
0 0 0 0 0 50.1
Shear Modulus GV
25 GPa
Bulk Modulus KV
81 GPa
Shear Modulus GR
24 GPa
Bulk Modulus KR
81 GPa
Shear Modulus GVRH
25 GPa
Bulk Modulus KVRH
81 GPa
Elastic Anisotropy
0.34
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: F Zn Ag
Final Energy/Atom
-3.6895 eV
Corrected Energy
-18.4473 eV
-18.4473 eV = -18.4473 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 28950

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)