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-2.876 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. |
Density3.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.507 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 267.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 269.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 269.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 275.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 267.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 267.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 269.7 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 275.0 |
CdS (mp-672) | <1 0 1> | <0 1 -1> | 268.3 |
GaN (mp-804) | <1 0 1> | <0 1 -1> | 268.3 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 269.7 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 175.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 269.7 |
BN (mp-984) | <1 1 0> | <1 0 0> | 267.6 |
BN (mp-984) | <1 1 1> | <1 0 -1> | 275.0 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 257.7 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 267.6 |
BN (mp-984) | <1 0 0> | <0 1 -1> | 268.3 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 -1> | 268.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 202.3 |
TeO2 (mp-2125) | <0 1 0> | <0 1 -1> | 268.3 |
TeO2 (mp-2125) | <1 0 0> | <0 1 -1> | 268.3 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 263.8 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 202.3 |
TiO2 (mp-2657) | <1 0 1> | <0 1 -1> | 178.8 |
PbS (mp-21276) | <1 0 0> | <0 1 0> | 175.9 |
Mg (mp-153) | <1 0 0> | <1 -1 0> | 184.3 |
Mg (mp-153) | <1 0 1> | <0 1 -1> | 268.3 |
Ni (mp-23) | <1 0 0> | <0 1 -1> | 268.3 |
InP (mp-20351) | <1 0 0> | <0 1 0> | 175.9 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 -1> | 268.3 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 1> | 257.4 |
Ni (mp-23) | <1 1 0> | <1 -1 0> | 276.4 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 269.7 |
PbSe (mp-2201) | <1 1 0> | <1 0 -1> | 275.0 |
NdGaO3 (mp-3196) | <1 1 1> | <1 -1 0> | 276.4 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 263.8 |
Au (mp-81) | <1 0 0> | <1 -1 0> | 276.4 |
CdSe (mp-2691) | <1 1 0> | <1 0 -1> | 275.0 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 1> | 257.7 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 269.7 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 89.2 |
C (mp-48) | <0 0 1> | <1 -1 0> | 184.3 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 269.7 |
WSe2 (mp-1821) | <1 0 1> | <1 0 1> | 257.7 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 202.3 |
WS2 (mp-224) | <1 0 0> | <1 -1 1> | 226.7 |
C (mp-48) | <1 1 0> | <0 1 -1> | 268.3 |
C (mp-48) | <1 1 1> | <0 1 -1> | 268.3 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 -1> | 275.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
154 | 39 | 37 | -2 | -6 | -8 |
39 | 142 | 37 | -8 | 5 | 4 |
37 | 37 | 149 | 9 | 1 | -3 |
-2 | -8 | 9 | 37 | 0 | 5 |
-6 | 5 | 1 | 0 | 38 | -11 |
-8 | 4 | -3 | 5 | -11 | 39 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.5 | -1.8 | -1.4 | 0.1 | 2.2 | 2.2 |
-1.8 | 8.3 | -1.8 | 2.4 | -2.1 | -2.2 |
-1.4 | -1.8 | 7.7 | -2.5 | 0 | 0.7 |
0.1 | 2.4 | -2.5 | 29.2 | -2 | -4.8 |
2.2 | -2.1 | 0 | -2 | 29.9 | 9.2 |
2.2 | -2.2 | 0.7 | -4.8 | 9.2 | 29.5 |
Shear Modulus GV45 GPa |
Bulk Modulus KV75 GPa |
Shear Modulus GR39 GPa |
Bulk Modulus KR74 GPa |
Shear Modulus GVRH42 GPa |
Bulk Modulus KVRH74 GPa |
Elastic Anisotropy0.67 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
K4UO5 (mp-8794) | 0.5748 | 0.000 | 3 |
Na8Co5O14 (mp-774400) | 0.4374 | 0.132 | 3 |
Na8Fe5O14 (mp-764072) | 0.2224 | 0.073 | 3 |
Na4V3O8 (mp-765721) | 0.5701 | 0.094 | 3 |
Na8Nb5O14 (mp-762344) | 0.6164 | 0.091 | 3 |
K5Nb4O12F (mp-6245) | 0.6696 | 0.000 | 4 |
Li10Ti3Mn5O16 (mp-765769) | 0.6977 | 0.104 | 4 |
La4Mn(Cu3S5)2 (mp-560796) | 0.6305 | 0.003 | 4 |
Na3LiWO5 (mp-566232) | 0.6714 | 0.000 | 4 |
Ca2AgWO6 (mvc-5942) | 0.6926 | 0.086 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Ti_pv O |
Final Energy/Atom-6.9287 eV |
Corrected Energy-393.8124 eV
-393.8124 eV = -374.1483 eV (uncorrected energy) - 19.6641 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)