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-2.073 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.060 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. |
Density2.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAlHO2 + H2O |
Band Gap3.964 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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> | <1 0 0> | 247.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 134.2 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 280.4 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 261.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 313.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 165.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 134.2 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 280.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 247.9 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 247.9 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 239.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 134.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 223.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 44.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 143.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 143.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 247.9 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 313.1 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 47.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 313.1 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 326.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 313.1 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 165.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 134.2 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 195.9 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 143.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 335.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 165.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 134.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 326.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 285.7 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 335.5 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 261.1 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 313.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 89.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 223.7 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 165.3 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 326.4 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 239.6 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 268.4 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 261.1 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 190.5 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 335.5 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 326.4 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 195.9 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 190.5 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 268.4 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 261.1 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 89.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 268.4 |
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) | 0.3379 | 0.069 | 3 |
Al(HO)3 (mp-626654) | 0.3814 | 0.068 | 3 |
Al(HO)3 (mp-626481) | 0.4120 | 0.069 | 3 |
Al(HO)3 (mp-626094) | 0.3151 | 0.043 | 3 |
H8PtO6 (mp-625208) | 0.5342 | 0.048 | 3 |
NiH8(ClO2)2 (mp-735531) | 0.6134 | 0.090 | 4 |
Mg5AlH21O17 (mp-677288) | 0.5318 | 0.058 | 4 |
MnH8(ClO2)2 (mp-25706) | 0.6241 | 0.146 | 4 |
NiH8(ClO2)2 (mp-25715) | 0.6180 | 0.042 | 4 |
H14RuS2(N2O3)2 (mp-722271) | 0.6379 | 0.058 | 5 |
AlCu2Sb(HO)12 (mp-532554) | 0.6102 | 0.105 | 5 |
Sb3As2S14(IF8)3 (mp-554195) | 0.6653 | 0.000 | 5 |
CdCuH8(ClO)4 (mp-753954) | 0.6473 | 0.028 | 5 |
Cd4NiH20(ClO)10 (mp-745114) | 0.6752 | 0.031 | 5 |
MnH8C2S2(NO2)2 (mp-767297) | 0.6837 | 0.232 | 6 |
Na2FeH4C5(N2O)3 (mp-540591) | 0.6296 | 0.422 | 6 |
Na2H4RuC5(N2O)3 (mp-695945) | 0.6181 | 0.266 | 6 |
MgH8C2S2(NO2)2 (mp-556025) | 0.6980 | 0.081 | 6 |
Tl2HPtC5N5O (mp-601902) | 0.6847 | 0.248 | 6 |
H18RuC6S3N3ClO3 (mp-706304) | 0.7477 | 0.292 | 7 |
Na2H4PtC4Br2(N2O)2 (mp-706285) | 0.6683 | 0.245 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al H O |
Final Energy/Atom-5.8161 eV |
Corrected Energy-342.5550 eV
-342.5550 eV = -325.7000 eV (uncorrected energy) - 16.8550 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)