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-2.425 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. |
Density4.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.533 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 MauguinPbcm [57] |
Hall-P 2c 2b |
Point Groupmmm |
Crystal Systemorthorhombic |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 1> | <0 1 0> | 137.5 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 68.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 190.0 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 206.2 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 206.2 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 280.4 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 280.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 253.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 316.7 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 316.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 253.3 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 316.7 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 280.4 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 280.4 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 280.4 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 275.0 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 280.4 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 190.0 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 173.6 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 280.4 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 253.3 |
BN (mp-984) | <1 0 1> | <0 1 1> | 280.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 1> | 93.5 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 316.7 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 173.6 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 275.0 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 68.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 316.7 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 316.7 |
GaSe (mp-1943) | <1 0 0> | <0 1 1> | 280.4 |
BN (mp-984) | <1 1 1> | <0 1 1> | 280.4 |
CdTe (mp-406) | <1 0 0> | <1 1 0> | 173.6 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 190.0 |
SiC (mp-7631) | <0 0 1> | <0 1 1> | 280.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 253.3 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 1> | 93.5 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 275.0 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 316.7 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 253.3 |
Mg (mp-153) | <1 1 0> | <0 1 0> | 206.2 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 316.7 |
MgO (mp-1265) | <1 1 1> | <0 1 0> | 275.0 |
TiO2 (mp-2657) | <0 0 1> | <1 1 0> | 173.6 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 190.0 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 316.7 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 316.7 |
KP(HO2)2 (mp-23959) | <1 0 1> | <0 1 0> | 137.5 |
KP(HO2)2 (mp-23959) | <1 1 0> | <0 1 0> | 137.5 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 1> | 184.8 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 316.7 |
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 |
---|---|---|---|
P3RuO9 (mp-29039) | 0.3298 | 0.003 | 3 |
Fe(PO3)4 (mp-31874) | 0.3399 | 0.047 | 3 |
Ni2P5O16 (mp-32393) | 0.3435 | 0.085 | 3 |
Ni2P5O16 (mp-694763) | 0.3389 | 0.085 | 3 |
Cr2P5O16 (mp-31653) | 0.3613 | 0.016 | 3 |
LiNi(PO3)3 (mp-861183) | 0.3545 | 0.055 | 4 |
LiMn(PO3)3 (mp-763643) | 0.3417 | 0.080 | 4 |
LiSn(PO3)3 (mp-26897) | 0.4197 | 0.044 | 4 |
KCa(PO3)3 (mp-11625) | 0.3761 | 0.000 | 4 |
KMg(PO3)3 (mp-14058) | 0.3591 | 0.000 | 4 |
Nb2O5 (mp-776896) | 0.6899 | 0.059 | 2 |
As2O5 (mp-555434) | 0.6528 | 0.000 | 2 |
As2O5 (mp-1788) | 0.6404 | 0.000 | 2 |
MgCr3Se2(SO6)4 (mp-769544) | 0.4581 | 0.249 | 5 |
MnVP2(O4F)2 (mp-777435) | 0.5021 | 0.003 | 5 |
MgCr3Se3(SO8)3 (mp-773999) | 0.4278 | 0.263 | 5 |
CaFe2Sb2(PO4)6 (mp-698695) | 0.5657 | 0.000 | 5 |
Cs3Mg3In(PO3)12 (mp-720658) | 0.4231 | 0.001 | 5 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.6620 | 0.255 | 6 |
Zr12Si2Bi2P16PbO72 (mp-693759) | 0.7244 | 0.009 | 6 |
K3Na3TeP6(HO4)6 (mp-720804) | 0.6394 | 0.030 | 6 |
Na2LiTi3Al(PO4)6 (mp-769074) | 0.7279 | 0.011 | 6 |
Na2LiTi3Al(PO4)6 (mp-769073) | 0.7192 | 0.014 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tl_d Zn P O |
Final Energy/Atom-6.5735 eV |
Corrected Energy-393.3962 eV
-393.3962 eV = -368.1138 eV (uncorrected energy) - 25.2824 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)