material

AgClO3
ID:

mp-775761
DOI:

10.17188/1303485

Material Details

Final Magnetic Moment
-0.001 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
-0.546 eV

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

Energy Above Hull / Atom
0.002 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
AgCl + AgClO4
Band Gap
2.925 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

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%)

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:
Visualize with ELATE
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MnSO3 (mp-566093) 0.4412 0.042 3
NaClO3 (mp-23330) 0.0869 0.005 3
NaBrO3 (mp-23339) 0.3434 0.000 3
CdSO3 (mp-18634) 0.3767 0.076 3
FeSO3 (mp-653455) 0.4739 0.063 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
-3.9031 eV
Corrected Energy
-86.4893 eV
-86.4893 eV = -78.0618 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)