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-2.879 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. |
Density3.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.604 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 MauguinPnma [62] |
Hall-P 2ac 2n |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 1 0> | 247.0 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 164.6 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 238.0 |
GdScO3 (mp-5690) | <1 0 1> | <0 1 1> | 114.3 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 317.3 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 317.3 |
PbS (mp-21276) | <1 0 0> | <0 1 0> | 247.0 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 247.0 |
InP (mp-20351) | <1 0 0> | <0 1 0> | 247.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 317.3 |
InP (mp-20351) | <1 1 0> | <0 1 0> | 247.0 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 247.0 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 317.3 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 247.0 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 247.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 238.0 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 0> | 164.6 |
GaSe (mp-1943) | <1 1 0> | <0 0 1> | 238.0 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 164.6 |
Au (mp-81) | <1 0 0> | <0 1 0> | 247.0 |
Au (mp-81) | <1 1 0> | <0 1 0> | 247.0 |
Au (mp-81) | <1 1 1> | <0 0 1> | 238.0 |
LiNbO3 (mp-3731) | <1 1 0> | <0 1 0> | 247.0 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 317.3 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 228.6 |
YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | 238.0 |
LiTaO3 (mp-3666) | <1 1 0> | <0 1 0> | 247.0 |
MgO (mp-1265) | <1 1 0> | <0 1 1> | 228.6 |
MgO (mp-1265) | <1 1 1> | <0 1 0> | 247.0 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 238.0 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 158.6 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 317.3 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 82.3 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 79.3 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 238.0 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 238.0 |
Cu (mp-30) | <1 0 0> | <0 1 0> | 247.0 |
Al2O3 (mp-1143) | <1 0 0> | <0 0 1> | 317.3 |
Fe2O3 (mp-24972) | <1 1 0> | <0 1 0> | 247.0 |
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 |
---|---|---|---|
CrPO4 (mp-850489) | 0.7182 | 0.067 | 3 |
CrPO4 (mp-767021) | 0.7357 | 0.064 | 3 |
Sn3(P2O7)2 (mp-673118) | 0.6498 | 0.065 | 3 |
LiMnP2O7 (mp-762789) | 0.6435 | 0.057 | 4 |
FeH4(SO5)2 (mp-772432) | 0.6447 | 0.059 | 4 |
V2P4H3O16 (mp-771427) | 0.6489 | 0.077 | 4 |
SbPHO5 (mp-755529) | 0.6397 | 0.030 | 4 |
CaP2H2O7 (mp-643898) | 0.6326 | 0.000 | 4 |
K3EuSi3(HO5)2 (mp-758551) | 0.2907 | 0.000 | 5 |
LiVP3HO10 (mp-853251) | 0.5876 | 0.042 | 5 |
K3ErSi3(HO5)2 (mp-758527) | 0.2320 | 0.000 | 5 |
K2FeH4(SO5)2 (mp-743846) | 0.5703 | 0.003 | 5 |
K2MgH12(SO7)2 (mp-24438) | 0.5915 | 0.001 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Tb_3 Si H O |
Final Energy/Atom-6.7303 eV |
Corrected Energy-539.5952 eV
-539.5952 eV = -511.5036 eV (uncorrected energy) - 28.0916 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)