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-2.623 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. |
Density3.69 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.831 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] |
---|---|---|---|
GaN (mp-804) | <0 0 1> | <0 1 0> | 318.8 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 255.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 255.1 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 161.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 209.4 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 209.4 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 255.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 318.8 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 161.7 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 191.3 |
YVO4 (mp-19133) | <1 0 1> | <1 0 -1> | 209.4 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 255.1 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 255.1 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 161.7 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 318.8 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 318.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 242.6 |
BN (mp-984) | <0 0 1> | <1 1 -1> | 245.2 |
BN (mp-984) | <1 0 0> | <0 1 0> | 255.1 |
BN (mp-984) | <1 1 0> | <0 0 1> | 161.7 |
BN (mp-984) | <1 1 1> | <1 0 0> | 274.3 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 318.8 |
Al (mp-134) | <1 0 0> | <1 1 -1> | 245.2 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 209.4 |
Al (mp-134) | <1 1 1> | <0 1 0> | 255.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 255.1 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 255.1 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 242.6 |
TeO2 (mp-2125) | <1 0 1> | <1 1 0> | 222.9 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 318.8 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 255.1 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 0 1> | 161.7 |
C (mp-66) | <1 1 0> | <0 0 1> | 161.7 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 137.2 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 -1> | 209.4 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 206.0 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 127.5 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 255.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 242.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 274.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 161.7 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 274.3 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 318.8 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 255.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 -1> | 209.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 161.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 -1> | 245.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 255.1 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 318.8 |
Mg (mp-153) | <1 1 0> | <0 1 0> | 255.1 |
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 |
---|---|---|---|
Sb2P5O16 (mp-25946) | 0.4933 | 0.006 | 3 |
BiP2O7 (mp-672981) | 0.4486 | 0.052 | 3 |
SbP2O7 (mp-540379) | 0.4641 | 0.051 | 3 |
MoP2O7 (mp-32059) | 0.4883 | 0.040 | 3 |
In2P2O7 (mp-17100) | 0.2641 | 0.000 | 3 |
RbLuP2O7 (mp-559383) | 0.2476 | 0.000 | 4 |
KLuP2O7 (mp-559395) | 0.2262 | 0.000 | 4 |
KMoP2O7 (mp-25058) | 0.2390 | 0.001 | 4 |
RbMoP2O7 (mp-25064) | 0.2102 | 0.000 | 4 |
KMoP2O7 (mp-566832) | 0.2272 | 0.001 | 4 |
MgCr3Se2(SO6)4 (mp-769544) | 0.6148 | 0.126 | 5 |
MgCr3Se3(SO8)3 (mp-773999) | 0.5887 | 0.180 | 5 |
KNa2Y(Si2O5)3 (mp-555155) | 0.6058 | 0.000 | 5 |
KBaYSi2O7 (mp-559670) | 0.5428 | 0.000 | 5 |
Cs3Mg3In(PO3)12 (mp-720658) | 0.6083 | 0.006 | 5 |
K3Na3TeP6(HO4)6 (mp-720804) | 0.5855 | 0.030 | 6 |
KScBP2HO9 (mp-23808) | 0.6650 | 0.000 | 6 |
RbScBP2HO9 (mp-23809) | 0.6272 | 0.000 | 6 |
RbGaBP2HO9 (mp-24761) | 0.6481 | 0.000 | 6 |
RbFeBP2HO9 (mp-25761) | 0.6561 | 0.000 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv In_d P O |
Final Energy/Atom-6.6478 eV |
Corrected Energy-311.7407 eV
Uncorrected energy = -292.5047 eV
Composition-based energy adjustment (-0.687 eV/atom x 28.0 atoms) = -19.2360 eV
Corrected energy = -311.7407 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)