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-2.049 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.084 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. |
Density2.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAlHO2 + H2O |
Band Gap3.710 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 [4] |
HallP 2yb |
Point Group2 |
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] |
---|---|---|---|
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 288.5 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 252.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 50.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 152.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 252.1 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 252.1 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 252.1 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 152.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 50.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 203.5 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 99.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 203.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 203.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 168.1 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 152.6 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 152.6 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 252.1 |
LiTaO3 (mp-3666) | <1 1 1> | <1 0 0> | 252.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 252.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 50.9 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 327.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 152.6 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 233.6 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 168.1 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 233.6 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 84.0 |
TiO2 (mp-2657) | <1 0 1> | <0 1 1> | 276.3 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 152.6 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 327.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 152.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 254.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 50.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 168.1 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 203.5 |
C (mp-66) | <1 0 0> | <0 1 0> | 327.1 |
C (mp-66) | <1 1 0> | <0 0 1> | 305.2 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 168.1 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 233.6 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 50.9 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 327.1 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 203.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 199.5 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 276.3 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 1> | 299.3 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 1> | 299.3 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 203.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 199.5 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 252.1 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 152.6 |
LaF3 (mp-905) | <1 0 0> | <0 1 1> | 276.3 |
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 |
---|---|---|---|
Al(HO)3 (mp-626467) | 0.6513 | 0.069 | 3 |
Al(HO)3 (mp-626654) | 0.4649 | 0.068 | 3 |
Al(HO)3 (mp-626481) | 0.6271 | 0.069 | 3 |
Al(HO)3 (mp-626094) | 0.6200 | 0.043 | 3 |
Al(HO)3 (mp-625807) | 0.4344 | 0.057 | 3 |
V2Co(H4O5)2 (mp-767696) | 0.6057 | 0.088 | 4 |
MnH8(BrO2)2 (mp-540545) | 0.6941 | 0.182 | 4 |
MnH8(BrO2)2 (mp-744254) | 0.6853 | 0.182 | 4 |
MnH8(ClO2)2 (mp-25706) | 0.6251 | 0.146 | 4 |
InH5(NF)2 (mp-733932) | 0.7049 | 0.000 | 4 |
CdNi2H24(ClO2)6 (mp-745186) | 0.5645 | 0.076 | 5 |
KV5Zn(H8O11)2 (mp-744332) | 0.5053 | 0.325 | 5 |
Cd4NiH20(ClO)10 (mp-745114) | 0.6462 | 0.017 | 5 |
KCd3H8Cl7O4 (mp-554483) | 0.6060 | 0.014 | 5 |
Co2H21S3(NO2)6 (mp-744397) | 0.6050 | 0.142 | 5 |
Na4H20RuS4(NO9)2 (mp-720279) | 0.6554 | 0.082 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al H O |
Final Energy/Atom-5.7924 eV |
Corrected Energy-340.8638 eV
Uncorrected energy = -324.3758 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Corrected energy = -340.8638 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)