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-1.387 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. |
Density2.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.091 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 MauguinP21/c [14] |
Hall-P 2ybc |
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%)
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 287.6 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 237.6 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 108.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 123.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 308.8 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 123.5 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 287.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 308.8 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 324.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 247.1 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 270.2 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 246.2 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 216.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 123.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 270.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 274.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 216.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 108.6 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 270.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 247.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 247.1 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 287.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 237.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 237.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 247.1 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 185.3 |
YVO4 (mp-19133) | <1 0 1> | <1 0 -1> | 274.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 308.8 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 270.2 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 61.8 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 308.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 308.8 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 316.8 |
GaSe (mp-1943) | <1 0 1> | <1 1 -1> | 212.6 |
BN (mp-984) | <1 0 0> | <0 1 0> | 324.2 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 270.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 247.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 247.1 |
Al (mp-134) | <1 1 0> | <0 0 1> | 247.1 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 108.1 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 316.8 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 324.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 308.8 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 247.1 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 61.8 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 308.8 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 308.8 |
MgO (mp-1265) | <1 0 0> | <1 0 -1> | 91.5 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 308.8 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 247.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
67 | 8 | 23 | 0 | -19 | 0 |
8 | 51 | 16 | 0 | 3 | 0 |
23 | 16 | 45 | 0 | -3 | 0 |
0 | 0 | 0 | 20 | 0 | 2 |
-19 | 3 | -3 | 0 | 28 | 0 |
0 | 0 | 0 | 2 | 0 | 13 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
22.8 | -1 | -10.6 | 0 | 14.4 | 0 |
-1 | 22.6 | -7.7 | 0 | -3.9 | 0 |
-10.6 | -7.7 | 30 | 0 | -3.3 | 0 |
0 | 0 | 0 | 51.1 | 0 | -7.8 |
14.4 | -3.9 | -3.3 | 0 | 45.9 | 0 |
0 | 0 | 0 | -7.8 | 0 | 78.6 |
Shear Modulus GV20 GPa |
Bulk Modulus KV29 GPa |
Shear Modulus GR17 GPa |
Bulk Modulus KR27 GPa |
Shear Modulus GVRH18 GPa |
Bulk Modulus KVRH28 GPa |
Elastic Anisotropy1.03 |
Poisson's Ratio0.23 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TeH5O6 (mp-706625) | 0.3722 | 0.106 | 3 |
H5IO6 (mp-27773) | 0.5819 | 0.016 | 3 |
U(HO2)2 (mp-626169) | 0.5134 | 0.123 | 3 |
U(HO2)2 (mp-625281) | 0.5045 | 0.118 | 3 |
H5IO6 (mp-625890) | 0.5836 | 0.046 | 3 |
Mn2Os(CN)6 (mp-570761) | 0.3888 | 0.117 | 4 |
Mn2Fe(CN)6 (mp-567650) | 0.4343 | 0.183 | 4 |
Mn2Ru(CN)6 (mp-569321) | 0.3973 | 0.140 | 4 |
Cd2Os(CN)6 (mp-568932) | 0.4356 | 0.075 | 4 |
Cd2Ru(CN)6 (mp-568373) | 0.4341 | 0.099 | 4 |
UO3 (mp-294) | 0.7373 | 0.082 | 2 |
KN3 (mp-636056) | 0.7282 | 1.037 | 2 |
CdN6 (mp-570471) | 0.7000 | 0.115 | 2 |
Rb2NaCr(CN)6 (mp-17509) | 0.6086 | 0.203 | 5 |
Rb2NaFe(CN)6 (mp-505286) | 0.6459 | 0.121 | 5 |
Rb2NaMn(CN)6 (mp-505659) | 0.6221 | 0.171 | 5 |
Rb2LiFe(CN)6 (mp-17241) | 0.6442 | 0.154 | 5 |
AlH2PbO2F3 (mp-643387) | 0.5738 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Te H O |
Final Energy/Atom-5.0831 eV |
Corrected Energy-281.1772 eV
-281.1772 eV = -264.3222 eV (uncorrected energy) - 16.8550 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)