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-1.018 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density4.90 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.702 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/m [12] |
Hall-C 2y |
Point Group2/m |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <1 0 1> | <0 1 0> | 144.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 -1> | 206.0 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 135.4 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 -1> | 176.5 |
WSe2 (mp-1821) | <1 0 1> | <0 1 0> | 253.6 |
Au (mp-81) | <1 1 1> | <1 0 0> | 270.9 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 323.4 |
Cu (mp-30) | <1 1 1> | <1 0 -1> | 294.2 |
CdWO4 (mp-19387) | <1 1 0> | <0 1 0> | 289.9 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 -1> | 294.2 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 108.7 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 108.7 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 270.9 |
MoSe2 (mp-1634) | <1 0 1> | <0 1 1> | 207.4 |
CdWO4 (mp-19387) | <1 1 1> | <1 1 0> | 205.4 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 161.7 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 193.5 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 60.6 |
LiNbO3 (mp-3731) | <1 1 1> | <0 0 1> | 262.7 |
TiO2 (mp-390) | <0 0 1> | <1 0 1> | 171.8 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 1> | 309.3 |
CsI (mp-614603) | <1 1 0> | <1 0 -1> | 176.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 156.9 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 253.6 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 242.5 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 328.9 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 1> | 166.0 |
YAlO3 (mp-3792) | <1 0 0> | <0 1 0> | 326.1 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 0 0> | 212.8 |
ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 181.9 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 -1> | 288.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 202.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 212.8 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 -1> | 176.5 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 1> | 331.9 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 58.0 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 181.9 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 164.3 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 154.8 |
NdGaO3 (mp-3196) | <0 0 1> | <0 1 0> | 181.2 |
GaSe (mp-1943) | <1 0 0> | <1 1 -1> | 206.0 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 199.7 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 101.1 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 323.4 |
TiO2 (mp-390) | <1 1 0> | <0 0 1> | 262.7 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 171.8 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 202.1 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 181.9 |
MgF2 (mp-1249) | <0 0 1> | <0 1 0> | 108.7 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 77.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
54 | 26 | 33 | 0 | -0 | 0 |
26 | 210 | 47 | 0 | 11 | 0 |
33 | 47 | 113 | 0 | 14 | 0 |
0 | 0 | 0 | 35 | 0 | 4 |
-0 | 11 | 14 | 0 | 19 | 0 |
0 | 0 | 0 | 4 | 0 | 13 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
23.6 | -1.7 | -7 | 0 | 6.4 | 0 |
-1.7 | 5.4 | -1.5 | 0 | -2 | 0 |
-7 | -1.5 | 12.5 | 0 | -8.3 | 0 |
0 | 0 | 0 | 30.1 | 0 | -10.3 |
6.4 | -2 | -8.3 | 0 | 59.9 | 0 |
0 | 0 | 0 | -10.3 | 0 | 79.8 |
Shear Modulus GV31 GPa |
Bulk Modulus KV66 GPa |
Shear Modulus GR21 GPa |
Bulk Modulus KR47 GPa |
Shear Modulus GVRH26 GPa |
Bulk Modulus KVRH56 GPa |
Elastic Anisotropy2.89 |
Poisson's Ratio0.30 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.56 | -0.00 | 0.78 |
-0.00 | 9.85 | 0.00 |
0.78 | 0.00 | 4.82 |
Dielectric Tensor εij (total) |
||
---|---|---|
5.60 | -0.00 | 1.05 |
-0.00 | 16.69 | 0.00 |
1.05 | 0.00 | 8.21 |
Polycrystalline dielectric constant
εpoly∞
6.08
|
Polycrystalline dielectric constant
εpoly
10.17
|
Refractive Index n2.47 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiCuO2 (mp-9158) | 0.2483 | 0.000 | 3 |
NaAuO2 (mp-997089) | 0.3775 | 0.000 | 3 |
NaCuO2 (mp-997041) | 0.5938 | 0.000 | 3 |
LiAgO2 (mp-996992) | 0.5235 | 0.022 | 3 |
NaCuO2 (mp-4541) | 0.6163 | 0.008 | 3 |
Li5MnO3F2 (mp-767042) | 0.7221 | 0.054 | 4 |
Li3Cu4NiO8 (mp-770350) | 0.5653 | 0.047 | 4 |
Li4Co(OF)2 (mp-853163) | 0.6888 | 0.098 | 4 |
Li3Cr(CuO2)4 (mp-769804) | 0.6683 | 0.032 | 4 |
Li5Nb2Cu3O10 (mp-755312) | 0.5431 | 0.076 | 4 |
Fe3O4 (mp-18731) | 0.6979 | 0.106 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Ag O |
Final Energy/Atom-4.1798 eV |
Corrected Energy-18.1240 eV
-18.1240 eV = -16.7194 eV (uncorrected energy) - 1.4046 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)