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-0.605 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.040 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. |
Density3.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAgNO3 + N2O + Ag |
Band Gap1.477 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 MauguinC2 [5] |
HallC 2y |
Point Group2 |
Crystal Systemmonoclinic |
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%)
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.001 | 191.5 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 0> | 0.002 | 191.7 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 0.005 | 322.1 |
NdGaO3 (mp-3196) | <0 0 1> | <0 1 0> | 0.007 | 153.4 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 0.008 | 229.8 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.009 | 114.9 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 0.009 | 306.4 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 0> | 0.010 | 191.7 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.010 | 268.1 |
C (mp-66) | <1 1 1> | <1 0 0> | 0.011 | 268.1 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 1> | 0.012 | 84.1 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 0.012 | 268.1 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 0.013 | 306.4 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 0.014 | 268.1 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 0.016 | 319.5 |
BN (mp-984) | <1 1 1> | <0 0 1> | 0.016 | 235.0 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 0.018 | 153.2 |
CdWO4 (mp-19387) | <1 1 0> | <0 1 0> | 0.018 | 204.6 |
TiO2 (mp-390) | <1 1 1> | <0 1 1> | 0.018 | 322.1 |
Ag (mp-124) | <1 1 0> | <1 1 -1> | 0.019 | 193.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 0.019 | 306.4 |
C (mp-66) | <1 1 0> | <0 0 1> | 0.022 | 195.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 0.022 | 200.2 |
YAlO3 (mp-3792) | <1 0 0> | <0 1 0> | 0.023 | 204.6 |
YAlO3 (mp-3792) | <1 0 1> | <0 1 1> | 0.024 | 193.2 |
SiC (mp-11714) | <1 1 0> | <1 0 1> | 0.025 | 267.0 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 0.026 | 322.1 |
SrTiO3 (mp-4651) | <1 1 1> | <0 0 1> | 0.026 | 274.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.028 | 319.5 |
TiO2 (mp-2657) | <1 1 1> | <1 0 -1> | 0.030 | 314.6 |
Au (mp-81) | <1 1 0> | <1 1 -1> | 0.031 | 193.5 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 0.032 | 322.1 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 0> | 0.032 | 319.5 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 0.033 | 157.3 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.033 | 319.5 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 0.035 | 322.1 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.036 | 306.4 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 0.037 | 66.7 |
ZnO (mp-2133) | <1 1 1> | <1 0 -1> | 0.037 | 354.0 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.037 | 191.5 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 0.037 | 306.4 |
MgF2 (mp-1249) | <1 0 0> | <0 1 0> | 0.039 | 255.7 |
InSb (mp-20012) | <1 1 0> | <0 1 0> | 0.040 | 255.7 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 0.042 | 153.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.042 | 195.8 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 0> | 0.043 | 191.5 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 0.044 | 255.7 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 0.044 | 153.4 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.045 | 153.2 |
CdWO4 (mp-19387) | <1 1 1> | <0 1 1> | 0.045 | 257.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
14 | 14 | 8 | 0 | -1 | 0 |
14 | 144 | 20 | 0 | -2 | 0 |
8 | 20 | 17 | 0 | -1 | 0 |
0 | 0 | 0 | 6 | 0 | -1 |
-1 | -2 | -1 | 0 | 5 | 0 |
0 | 0 | 0 | -1 | 0 | 4 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
102.3 | -4 | -41.4 | 0 | 11 | 0 |
-4 | 8.5 | -8.1 | 0 | 1.6 | 0 |
-41.4 | -8.1 | 87.9 | 0 | 4.8 | 0 |
0 | 0 | 0 | 180.6 | 0 | 56.9 |
11 | 1.6 | 4.8 | 0 | 219.9 | 0 |
0 | 0 | 0 | 56.9 | 0 | 291.4 |
Shear Modulus GV12 GPa |
Bulk Modulus KV29 GPa |
Shear Modulus GR5 GPa |
Bulk Modulus KR11 GPa |
Shear Modulus GVRH8 GPa |
Bulk Modulus KVRH20 GPa |
Elastic Anisotropy8.63 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
U(BO3)2 (mp-31013) | 0.7065 | 0.003 | 3 |
NClO3 (mp-754712) | 0.7044 | 0.000 | 3 |
Hg(CO2)2 (mp-4249) | 0.5674 | 0.250 | 3 |
SrZnO5 (mp-1078385) | 0.6924 | 0.423 | 3 |
HgHNO4 (mp-696272) | 0.6036 | 0.000 | 4 |
HN (mp-684592) | 0.7292 | 0.298 | 2 |
H2O (mp-684704) | 0.6956 | 0.084 | 2 |
H8AuC2S2BrN4 (mp-740707) | 0.7080 | 0.028 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ag N O |
Final Energy/Atom-5.4236 eV |
Corrected Energy-46.1981 eV
-46.1981 eV = -43.3889 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)
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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)