material

AgCl

ID:

mp-22922

DOI:

10.17188/1199087


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

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
NM
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

Electronic Structure

Topological data for ICSD ID 56538 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations
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

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
5.75 0.00 -0.00
0.00 5.75 -0.00
-0.00 -0.00 5.75
Dielectric Tensor εij (total)
11.41 0.00 -0.00
0.00 11.42 -0.00
-0.00 -0.00 11.41
Polycrystalline dielectric constant εpoly
(electronic contribution)
5.75
Polycrystalline dielectric constant εpoly
(total)
11.41
Refractive Index n
2.40
Potentially ferroelectric?
Unknown

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
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 0.400 1
C (mp-998866) 0.0000 2.756 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:
  • Silver chloride - HP
  • Chlorargyrite
  • High pressure experimental phase

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)