material

AgCl

ID:

mp-22922

DOI:

10.17188/1199087


Tags: Silver chloride Silver chloride - HP Chlorargyrite Silver chloride - B1 High pressure experimental phase

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
-0.725 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
5.36 g/cm3

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

Decomposes To
Stable
Band Gap
0.954 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]
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.000 219.0
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.000 158.1
GaSe (mp-1943) <0 0 1> <1 1 1> 0.000 164.3
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.000 164.3
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.001 158.1
InP (mp-20351) <1 0 0> <1 0 0> 0.002 284.5
MgO (mp-1265) <1 1 1> <1 1 1> 0.003 219.0
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.003 63.2
Ag (mp-124) <1 1 0> <1 1 0> 0.005 268.2
C (mp-48) <0 0 1> <1 1 1> 0.008 164.3
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.011 189.7
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.012 63.2
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.014 164.3
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.015 284.5
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.015 134.1
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.015 94.8
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.019 268.2
GaN (mp-804) <1 0 0> <1 0 0> 0.022 252.9
Au (mp-81) <1 1 0> <1 1 0> 0.026 268.2
Au (mp-81) <1 0 0> <1 0 0> 0.027 158.1
Mg (mp-153) <1 0 0> <1 0 0> 0.028 252.9
C (mp-66) <1 0 0> <1 0 0> 0.035 63.2
AlN (mp-661) <0 0 1> <1 0 0> 0.040 316.1
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.040 284.5
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.041 252.9
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.043 316.1
CdS (mp-672) <1 0 0> <1 1 0> 0.048 312.9
LiTaO3 (mp-3666) <1 0 0> <1 1 1> 0.050 219.0
BN (mp-984) <1 0 1> <1 1 0> 0.050 178.8
ZnO (mp-2133) <1 1 1> <1 1 0> 0.055 312.9
WS2 (mp-224) <1 1 0> <1 0 0> 0.056 158.1
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.056 31.6
PbS (mp-21276) <1 0 0> <1 0 0> 0.056 284.5
C (mp-48) <1 1 0> <1 1 0> 0.061 134.1
Ag (mp-124) <1 0 0> <1 0 0> 0.065 158.1
WS2 (mp-224) <1 1 1> <1 0 0> 0.065 158.1
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.067 44.7
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.072 63.2
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.073 44.7
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.074 63.2
ZnO (mp-2133) <1 1 0> <1 1 0> 0.074 89.4
ZnO (mp-2133) <1 0 1> <1 1 1> 0.082 219.0
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.083 221.3
Mg (mp-153) <0 0 1> <1 0 0> 0.084 158.1
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.088 252.9
SiC (mp-11714) <0 0 1> <1 1 0> 0.089 223.5
SiC (mp-7631) <0 0 1> <1 1 0> 0.090 223.5
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.091 284.5
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.091 134.1
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.092 158.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
54 37 37 0 0 0
37 54 37 0 0 0
37 37 54 0 0 0
0 0 0 6 0 0
0 0 0 0 6 0
0 0 0 0 0 6
Compliance Tensor Sij (10-12Pa-1)
43.3 -17.7 -17.7 0 0 0
-17.7 43.3 -17.7 0 0 0
-17.7 -17.7 43.3 0 0 0
0 0 0 161.9 0 0
0 0 0 0 161.9 0
0 0 0 0 0 161.9
Shear Modulus GV
7 GPa
Bulk Modulus KV
43 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
43 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
43 GPa
Elastic Anisotropy
0.10
Poisson's Ratio
0.42

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -2.767 22.237 2.313 8.696
pack_evans_james -2.767 22.240 0.256 4.234
vinet -2.768 22.213 2.376 6.542
tait -2.768 22.219 0.259 6.419
birch_euler -2.768 22.227 0.292 1.288
pourier_tarantola -2.769 22.201 0.046 3.315
birch_lagrange -2.773 22.220 0.175 6.777
murnaghan -2.767 22.271 0.249 4.045
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sr4SO3 (mp-1079788) 0.0000 0.200 3
BaSr3O4 (mp-984729) 0.0000 0.044 3
ScH4Pd3 (mp-981386) 0.0000 0.035 3
Sr3CdO4 (mp-981103) 0.0000 0.019 3
SrCa3O4 (mp-978844) 0.0000 0.040 3
Mg6MnVO8 (mp-1031817) 0.0187 0.048 4
CaMg6CdO8 (mp-1031705) 0.0236 0.136 4
Mg6ZnCoO8 (mp-1032604) 0.0148 0.061 4
Mg6TiVO8 (mp-1031644) 0.0188 0.165 4
Mg6ZnCuO8 (mp-1032598) 0.0169 0.035 4
HRh (mp-24722) 0.0000 0.000 2
DyS (mp-2470) 0.0000 0.000 2
SmBi (mp-22873) 0.0000 0.000 2
PrTe (mp-2532) 0.0000 0.000 2
TbAs (mp-2640) 0.0000 0.000 2
As (mp-10) 0.0000 0.107 1
Sc (mp-1008681) 0.0000 0.720 1
Ca (mp-10683) 0.0000 0.419 1
C (mp-998866) 0.0000 2.754 1
Sb (mp-133) 0.0000 0.049 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
None
U Values
--
Pseudopotentials
VASP PAW: Cl Ag
Final Energy/Atom
-2.7674 eV
Corrected Energy
-5.5349 eV
-5.5349 eV = -5.5349 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 56540
  • 56539
  • 157535
  • 56538
  • 64734
Submitted by
User remarks:
  • High pressure experimental phase
  • Chlorargyrite
  • Silver chloride - HP

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)