material

CsAgCl3

ID:

mp-28610

DOI:

10.17188/1202704


Tags: High pressure experimental phase Dicesium silver silver(III) chloride

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
-1.444 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
3.82 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 216.9
LiF (mp-1138) <1 0 0> <0 0 1> 216.9
C (mp-66) <1 0 0> <0 0 1> 216.9
TiO2 (mp-2657) <0 0 1> <0 0 1> 108.5
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 271.1
MgO (mp-1265) <1 1 0> <1 1 0> 231.8
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 245.9
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 271.1
Ni (mp-23) <1 0 0> <1 0 0> 245.9
TePb (mp-19717) <1 0 0> <0 0 1> 216.9
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 163.9
AlN (mp-661) <1 0 1> <1 0 1> 196.6
CaF2 (mp-2741) <1 0 0> <1 0 0> 245.9
GaN (mp-804) <1 1 0> <1 1 0> 115.9
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 325.4
CsI (mp-614603) <1 0 0> <1 0 0> 245.9
GaN (mp-804) <1 0 0> <0 0 1> 271.1
MgF2 (mp-1249) <1 0 0> <0 0 1> 216.9
GaP (mp-2490) <1 0 0> <1 0 0> 245.9
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 54.2
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 245.9
Mg (mp-153) <1 1 0> <1 1 0> 115.9
Mg (mp-153) <1 1 1> <1 0 0> 245.9
YVO4 (mp-19133) <1 1 0> <0 0 1> 325.4
C (mp-66) <1 1 1> <1 0 0> 245.9
Au (mp-81) <1 1 1> <0 0 1> 271.1
Mg (mp-153) <0 0 1> <1 0 0> 245.9
C (mp-48) <0 0 1> <1 0 1> 294.8
CaCO3 (mp-3953) <0 0 1> <1 0 0> 245.9
Ag (mp-124) <1 1 1> <0 0 1> 271.1
AlN (mp-661) <1 1 0> <1 0 1> 294.8
CdS (mp-672) <0 0 1> <1 0 0> 245.9
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 245.9
CdTe (mp-406) <1 0 0> <0 0 1> 216.9
MoS2 (mp-1434) <0 0 1> <1 0 0> 245.9
WS2 (mp-224) <0 0 1> <1 0 0> 245.9
GaN (mp-804) <1 1 1> <1 0 0> 245.9
InSb (mp-20012) <1 0 0> <0 0 1> 216.9
Cu (mp-30) <1 1 1> <1 0 0> 245.9
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 271.1
MgF2 (mp-1249) <0 0 1> <0 0 1> 108.5
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 245.9
LaF3 (mp-905) <1 0 0> <0 0 1> 54.2
ZrO2 (mp-2858) <0 0 1> <0 0 1> 54.2
Si (mp-149) <1 0 0> <1 0 0> 245.9
CeO2 (mp-20194) <1 0 0> <1 0 0> 245.9
SiO2 (mp-6930) <0 0 1> <1 0 0> 245.9
YAlO3 (mp-3792) <0 1 0> <1 0 1> 196.6
TiO2 (mp-390) <1 0 1> <1 1 0> 115.9
AlN (mp-661) <1 1 1> <1 1 0> 115.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
35 16 3 0 0 0
16 35 3 0 0 0
3 3 12 0 0 0
0 0 0 7 0 0
0 0 0 0 7 0
0 0 0 0 0 2
Compliance Tensor Sij (10-12Pa-1)
36.1 -15.7 -5.5 0 0 0
-15.7 36.1 -5.5 0 0 0
-5.5 -5.5 83.1 0 0 0
0 0 0 140.9 0 0
0 0 0 0 140.9 0
0 0 0 0 0 462.9
Shear Modulus GV
7 GPa
Bulk Modulus KV
14 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
10 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
12 GPa
Elastic Anisotropy
2.63
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
RbCuF3 (mp-8858) 0.4223 0.000 3
CsAuCl3 (mp-23484) 0.5035 0.000 3
KCrF3 (mp-560547) 0.4806 0.005 3
CsAuI3 (mp-28453) 0.2804 0.000 3
CsAuBr3 (mp-569548) 0.3165 0.000 3
Ba2UCuO6 (mp-9238) 0.3382 0.011 4
Cs2AgAuCl6 (mp-567776) 0.3652 0.000 4
Ba2CuWO6 (mp-561558) 0.4105 0.044 4
Ba2CuWO6 (mp-505618) 0.4254 0.044 4
Ba2CuTeO6 (mp-10335) 0.3720 0.021 4
Ba4La6Mn(Co3O10)3 (mp-744975) 0.6139 0.189 5
K2NaNb(OF2)2 (mp-684816) 0.6902 0.087 5
KNaMo(OF2)2 (mp-975958) 0.6312 0.032 5
Sr2Ca2Fe(CoO4)3 (mp-1099605) 0.6752 0.071 5
Ba2Sr6Co5(CuO8)3 (mp-1076429) 0.6656 0.045 5
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 Cs_sv
Final Energy/Atom
-2.9350 eV
Corrected Energy
-29.3496 eV
-29.3496 eV = -29.3496 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 66067
Submitted by
User remarks:
  • High pressure experimental phase
  • Dicesium silver silver(III) chloride

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)