material

AgClO3

ID:

mp-775761

DOI:

10.17188/1303485


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
-0.544 eV

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

Energy Above Hull / Atom
0.001 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
4.02 g/cm3

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

Decomposes To
AgClO4 + AgCl
Band Gap
2.927 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
P213 [198]
Hall
P 2ac 2ab 3
Point Group
23
Crystal System
cubic

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. 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]
Au (mp-81) <1 1 0> <1 1 0> 0.000 196.8
CsI (mp-614603) <1 1 0> <1 1 0> 0.000 262.4
GaN (mp-804) <1 1 0> <1 1 0> 0.000 262.4
GaN (mp-804) <0 0 1> <1 1 1> 0.002 80.4
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.003 324.7
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.004 80.4
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.004 278.4
Ag (mp-124) <1 1 0> <1 1 0> 0.004 196.8
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.005 160.7
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.005 278.4
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.008 131.2
C (mp-66) <1 0 0> <1 0 0> 0.012 232.0
Mg (mp-153) <1 1 0> <1 1 0> 0.012 262.4
GaP (mp-2490) <1 1 1> <1 1 0> 0.014 262.4
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 0.016 160.7
TiO2 (mp-390) <1 1 0> <1 1 0> 0.016 262.4
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.016 241.1
C (mp-66) <1 1 0> <1 1 0> 0.017 196.8
CaF2 (mp-2741) <1 1 1> <1 1 0> 0.017 262.4
BN (mp-984) <1 0 0> <1 0 0> 0.019 232.0
TiO2 (mp-390) <1 0 0> <1 0 0> 0.020 185.6
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.022 328.0
LiF (mp-1138) <1 1 0> <1 1 0> 0.023 262.4
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.030 278.4
CdS (mp-672) <1 1 0> <1 1 0> 0.030 196.8
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.032 232.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.037 185.6
Cu (mp-30) <1 0 0> <1 0 0> 0.037 232.0
Si (mp-149) <1 1 1> <1 1 0> 0.040 262.4
SiC (mp-11714) <1 0 1> <1 0 0> 0.040 324.7
WS2 (mp-224) <1 0 1> <1 1 0> 0.041 328.0
CeO2 (mp-20194) <1 1 1> <1 1 0> 0.042 262.4
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.044 131.2
CdS (mp-672) <0 0 1> <1 1 1> 0.050 241.1
C (mp-48) <0 0 1> <1 0 0> 0.052 324.7
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.052 232.0
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.052 232.0
NaCl (mp-22862) <1 1 1> <1 0 0> 0.057 278.4
BN (mp-984) <0 0 1> <1 0 0> 0.058 232.0
ZnO (mp-2133) <1 0 1> <1 1 0> 0.059 196.8
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.063 328.0
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.063 160.7
DyScO3 (mp-31120) <0 1 1> <1 1 1> 0.064 160.7
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.064 232.0
GaP (mp-2490) <1 1 0> <1 1 0> 0.066 131.2
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.066 232.0
InP (mp-20351) <1 1 0> <1 1 0> 0.066 196.8
InP (mp-20351) <1 1 1> <1 1 1> 0.067 241.1
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.068 185.6
TbScO3 (mp-31119) <0 1 1> <1 1 1> 0.069 160.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
40 28 28 0 0 0
28 40 28 0 0 0
28 28 40 0 0 0
0 0 0 8 0 0
0 0 0 0 8 0
0 0 0 0 0 8
Compliance Tensor Sij (10-12Pa-1)
59.2 -24.3 -24.3 0 0 0
-24.3 59.2 -24.3 0 0 0
-24.3 -24.3 59.2 0 0 0
0 0 0 121.9 0 0
0 0 0 0 121.9 0
0 0 0 0 0 121.9
Shear Modulus GV
7 GPa
Bulk Modulus KV
32 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
32 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
32 GPa
Elastic Anisotropy
0.12
Poisson's Ratio
0.39

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -0.01496 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.01496 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.01496
Piezoelectric Modulus ‖eijmax
0.01496 C/m2
Crystallographic Direction vmax
1.00000
0.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.24 0.00 0.00
0.00 3.24 0.00
0.00 0.00 3.24
Dielectric Tensor εij (total)
10.20 0.00 0.00
0.00 10.20 0.00
0.00 0.00 10.20
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.24
Polycrystalline dielectric constant εpoly
(total)
10.20
Refractive Index n
1.80
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MnSO3 (mp-566093) 0.4412 0.040 3
NaClO3 (mp-23330) 0.0869 0.004 3
NaBrO3 (mp-23339) 0.3434 0.000 3
CdSO3 (mp-18634) 0.3767 0.074 3
FeSO3 (mp-653455) 0.4739 0.060 3
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: Ag Cl O
Final Energy/Atom
-3.9088 eV
Corrected Energy
-86.6038 eV
-86.6038 eV = -78.1764 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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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)