Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.544 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 eVThe 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. |
Density4.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAgClO4 + AgCl |
Band Gap2.927 eVIn 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. |
Hermann MauguinP213 [198] |
HallP 2ac 2ab 3 |
Point Group23 |
Crystal Systemcubic |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
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 |
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 GV7 GPa |
Bulk Modulus KV32 GPa |
Shear Modulus GR7 GPa |
Bulk Modulus KR32 GPa |
Shear Modulus GVRH7 GPa |
Bulk Modulus KVRH32 GPa |
Elastic Anisotropy0.12 |
Poisson's Ratio0.39 |
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 ‖eij‖max0.01496 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
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∞
3.24
|
Polycrystalline dielectric constant
εpoly
10.20
|
Refractive Index n1.80 |
Potentially ferroelectric?Unknown |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP 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)
|
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)