Final Magnetic Moment1.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.400 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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. |
Density2.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSbPO4 + SbP2O7 + P2O5 |
Band Gap0.076 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 MauguinPc [7] |
HallP 2yc |
Point Groupm |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaN (mp-804) | <1 0 0> | <0 0 1> | 237.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 302.8 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 302.8 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 111.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 237.0 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 158.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 237.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 316.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 158.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 158.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 316.0 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 223.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 237.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 111.8 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 158.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 237.0 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 79.0 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 111.8 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 0 1> | 158.0 |
SiC (mp-7631) | <1 1 0> | <1 0 1> | 158.1 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 237.0 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 223.5 |
KP(HO2)2 (mp-23959) | <1 1 1> | <0 0 1> | 158.0 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 158.0 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 237.0 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 109.4 |
C (mp-66) | <1 0 0> | <0 0 1> | 316.0 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 316.0 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 237.0 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 223.5 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 111.8 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 237.0 |
Si (mp-149) | <1 0 0> | <0 0 1> | 237.0 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 111.8 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 158.0 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 223.5 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 302.8 |
ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 237.0 |
Au (mp-81) | <1 0 0> | <0 0 1> | 158.0 |
Au (mp-81) | <1 1 0> | <1 0 0> | 223.5 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 79.0 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 316.0 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 111.8 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 111.8 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 111.8 |
MgF2 (mp-1249) | <1 1 0> | <0 1 0> | 302.8 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 111.8 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 79.0 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 111.8 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 223.5 |
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 |
---|---|---|---|
BiP2O7 (mp-672981) | 0.3506 | 0.052 | 3 |
Sn(PO3)3 (mp-765595) | 0.3484 | 0.072 | 3 |
CaP4O11 (mp-559985) | 0.3641 | 0.000 | 3 |
CaP4O11 (mp-30983) | 0.3677 | 0.000 | 3 |
Co(PO3)4 (mp-687059) | 0.3690 | 0.076 | 3 |
MnV(P2O7)2 (mp-774043) | 0.3754 | 0.006 | 4 |
KYbP2O7 (mp-18184) | 0.3816 | 0.006 | 4 |
LiSn2P5O16 (mp-757964) | 0.2768 | 0.100 | 4 |
LiSn3(P3O10)2 (mp-765222) | 0.3654 | 0.080 | 4 |
Li2Ge(S2O7)3 (mp-1080241) | 0.3612 | 0.000 | 4 |
Cr3O8 (mp-782705) | 0.7196 | 0.115 | 2 |
V5O12 (mp-776915) | 0.6555 | 0.032 | 2 |
Cr3O8 (mp-641815) | 0.7432 | 0.180 | 2 |
Cr3O8 (mp-715515) | 0.7297 | 0.180 | 2 |
Cr3O8 (mp-561779) | 0.7447 | 0.180 | 2 |
MgCr3Se2(SO6)4 (mp-769544) | 0.5955 | 0.126 | 5 |
CsVGa(PO5)2 (mp-863295) | 0.6356 | 0.103 | 5 |
MgCr3Se3(SO8)3 (mp-773999) | 0.5975 | 0.180 | 5 |
LiBS4(ClO3)4 (mp-555090) | 0.5442 | 0.005 | 5 |
LiS2N(O2F)2 (mp-559971) | 0.5404 | 0.089 | 5 |
K3Na3TeP6(HO4)6 (mp-720804) | 0.5492 | 0.030 | 6 |
RbScBP2HO9 (mp-23809) | 0.6045 | 0.000 | 6 |
CsAlBP2HO9 (mp-542129) | 0.5768 | 0.000 | 6 |
RbAlBP2HO9 (mp-542130) | 0.5853 | 0.000 | 6 |
CsFeBP2HO9 (mp-761395) | 0.5641 | 0.118 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sb P O |
Final Energy/Atom-6.8892 eV |
Corrected Energy-338.8877 eV
Uncorrected energy = -316.9037 eV
Composition-based energy adjustment (-0.687 eV/atom x 32.0 atoms) = -21.9840 eV
Corrected energy = -338.8877 eV
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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)