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-2.792 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. |
Density2.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.850 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 [4] |
HallP 2yb |
Point Group2 |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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 1> | <0 1 0> | 250.0 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 200.0 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 219.9 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 150.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 168.5 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 350.0 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 150.0 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 250.0 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 224.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 350.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 224.6 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 321.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 200.0 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 250.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 168.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 274.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 214.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 214.5 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 224.6 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 337.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 214.5 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 91.4 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 250.0 |
Te2W (mp-22693) | <1 1 0> | <1 0 -1> | 112.3 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 214.5 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 214.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 268.1 |
Te2W (mp-22693) | <1 0 0> | <1 1 -1> | 300.8 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 91.4 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 268.1 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 293.3 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 214.5 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 268.1 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 208.3 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 214.5 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 268.1 |
BN (mp-984) | <0 0 1> | <1 0 1> | 274.1 |
BN (mp-984) | <1 0 1> | <1 1 0> | 219.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 -1> | 225.6 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 268.1 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 350.0 |
BN (mp-984) | <1 0 0> | <0 1 0> | 100.0 |
BN (mp-984) | <1 1 0> | <0 1 0> | 100.0 |
BN (mp-984) | <1 1 1> | <1 1 -1> | 300.8 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 -1> | 224.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 91.4 |
Al (mp-134) | <1 0 0> | <1 0 0> | 214.5 |
Al (mp-134) | <1 1 0> | <1 0 0> | 214.5 |
MoS2 (mp-1434) | <1 0 0> | <1 0 1> | 274.1 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 300.0 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AsWO5 (mvc-5992) | 0.7048 | 0.218 | 3 |
TiPHO5 (mp-984604) | 0.2018 | 0.002 | 4 |
LiMn(PO3)4 (mp-850157) | 0.7210 | 0.152 | 4 |
LiMn2(P2O7)2 (mp-850432) | 0.7279 | 0.096 | 4 |
MoPH3O7 (mp-745159) | 0.6598 | 0.000 | 4 |
NaSi2(HO2)3 (mp-697027) | 0.6579 | 0.001 | 4 |
LiMn2P2H5O11 (mp-780864) | 0.6772 | 0.224 | 5 |
NaV2P2(H4O7)2 (mp-746817) | 0.6355 | 0.036 | 5 |
SrV2P2(H4O7)2 (mp-744533) | 0.7454 | 0.104 | 5 |
LiAg2P3(HO5)2 (mp-695951) | 0.7269 | 0.020 | 5 |
KVH2SO7 (mp-744600) | 0.6807 | 0.019 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv P H O |
Final Energy/Atom-7.5138 eV |
Corrected Energy-254.4884 eV
-254.4884 eV = -240.4426 eV (uncorrected energy) - 14.0458 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)