Final Magnetic Moment0.213 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-2.307 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.052 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. |
Density3.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBi2P4O13 + O2 |
Band Gap0.000 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 51.0 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 -1> | 71.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 153.1 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 255.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 51.0 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 236.7 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 110.1 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 232.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 153.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 213.8 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 232.3 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 71.3 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 142.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 154.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 110.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 142.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 153.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 213.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 110.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 306.2 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 232.3 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 141.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 204.1 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 232.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 255.2 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 306.2 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 153.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 153.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 204.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 306.2 |
MoS2 (mp-1434) | <0 0 1> | <1 0 -1> | 71.3 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 204.1 |
MoS2 (mp-1434) | <1 1 0> | <1 0 0> | 232.3 |
MoS2 (mp-1434) | <1 1 1> | <1 0 0> | 232.3 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 110.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 -1> | 71.3 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 220.2 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 255.2 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 306.2 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 153.1 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 153.1 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 204.1 |
TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 220.2 |
SiC (mp-7631) | <0 0 1> | <1 0 -1> | 213.8 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 255.2 |
SiC (mp-7631) | <1 1 1> | <1 1 1> | 161.6 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 306.2 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 309.8 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 255.2 |
TiO2 (mp-2657) | <1 0 0> | <1 1 -1> | 138.2 |
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-766118) | 0.2451 | 0.059 | 3 |
BiP2O7 (mp-26594) | 0.2896 | 0.044 | 3 |
SbP2O7 (mp-540379) | 0.2013 | 0.051 | 3 |
BiP2O7 (mp-25940) | 0.2614 | 0.052 | 3 |
BiP2O7 (mp-26210) | 0.2427 | 0.044 | 3 |
MnV(P2O7)2 (mp-774043) | 0.4026 | 0.006 | 4 |
KYbP2O7 (mp-18184) | 0.3690 | 0.006 | 4 |
CsYbP2O7 (mp-18423) | 0.3752 | 0.000 | 4 |
KYP2O7 (mp-554508) | 0.3822 | 0.000 | 4 |
CsYP2O7 (mp-541412) | 0.3571 | 0.000 | 4 |
Cr3O8 (mp-782705) | 0.6050 | 0.115 | 2 |
V5O12 (mp-776915) | 0.6985 | 0.032 | 2 |
Cr3O8 (mp-641815) | 0.6816 | 0.180 | 2 |
Cr3O8 (mp-715515) | 0.6766 | 0.180 | 2 |
Cr3O8 (mp-561779) | 0.6832 | 0.180 | 2 |
MgCr3Se2(SO6)4 (mp-769544) | 0.4091 | 0.126 | 5 |
MgCr3Se3(SO8)3 (mp-773999) | 0.4140 | 0.180 | 5 |
KBaYSi2O7 (mp-559670) | 0.5921 | 0.000 | 5 |
K2CoP2WO10 (mp-645301) | 0.5676 | 0.062 | 5 |
K2NiP2WO10 (mp-566161) | 0.6043 | 0.119 | 5 |
K3Na3TeP6(HO4)6 (mp-720804) | 0.5880 | 0.030 | 6 |
RbScBP2HO9 (mp-23809) | 0.6721 | 0.000 | 6 |
CsAlBP2HO9 (mp-542129) | 0.7063 | 0.000 | 6 |
RbAlBP2HO9 (mp-542130) | 0.7260 | 0.000 | 6 |
CsFeBP2HO9 (mp-761395) | 0.7156 | 0.118 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Bi P O |
Final Energy/Atom-6.7505 eV |
Corrected Energy-289.2577 eV
Uncorrected energy = -270.0217 eV
Composition-based energy adjustment (-0.687 eV/atom x 28.0 atoms) = -19.2360 eV
Corrected energy = -289.2577 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)