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-1.750 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. |
Density2.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.021 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 [2] |
Hall-P 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 0> | 269.5 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 131.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 187.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 273.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 126.8 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 131.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 313.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 313.0 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 269.5 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 202.1 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 269.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 187.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 313.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 187.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 187.8 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 253.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 250.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 187.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 313.0 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 269.5 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 313.0 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 273.6 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 313.0 |
TiO2 (mp-2657) | <1 1 0> | <0 1 1> | 273.6 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 273.6 |
Te2Mo (mp-602) | <1 0 1> | <0 1 1> | 273.6 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 313.0 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 187.8 |
GdScO3 (mp-5690) | <1 1 0> | <1 1 0> | 131.8 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 313.0 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 273.6 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 273.6 |
LaF3 (mp-905) | <1 0 0> | <1 1 0> | 263.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 313.0 |
BN (mp-984) | <1 0 0> | <0 1 1> | 273.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 313.0 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 269.5 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 187.8 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 187.8 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 313.0 |
Al (mp-134) | <1 0 0> | <1 1 0> | 131.8 |
Al (mp-134) | <1 1 0> | <0 0 1> | 187.8 |
NdGaO3 (mp-3196) | <0 0 1> | <0 1 0> | 269.5 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 313.0 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 313.0 |
SiC (mp-11714) | <1 1 1> | <1 -1 1> | 166.3 |
MoSe2 (mp-1634) | <1 0 1> | <0 1 0> | 202.1 |
Ga2O3 (mp-886) | <0 1 0> | <0 1 1> | 273.6 |
Si (mp-149) | <1 0 0> | <0 1 0> | 269.5 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 313.0 |
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 |
---|---|---|---|
As3(HO2)5 (mp-27404) | 0.6426 | 0.000 | 3 |
Mo2P2O9 (mvc-10108) | 0.6647 | 0.146 | 3 |
P2W2O9 (mvc-10117) | 0.6590 | 0.071 | 3 |
Ni2P2O9 (mvc-9066) | 0.6706 | 0.367 | 3 |
Bi2P2O9 (mvc-9763) | 0.5667 | 0.158 | 3 |
H7SIO10 (mp-849800) | 0.4355 | 0.021 | 4 |
FeH12(SO7)2 (mp-770576) | 0.3394 | 0.127 | 4 |
AlP2H5O9 (mp-721876) | 0.3993 | 0.016 | 4 |
V2Co(HO2)4 (mp-761811) | 0.3803 | 0.082 | 4 |
Al2H16S3O20 (mp-850293) | 0.3771 | 0.000 | 4 |
NaFeP3H7O13 (mp-744775) | 0.4153 | 0.003 | 5 |
LiFeH8(SO6)2 (mp-781672) | 0.3074 | 0.116 | 5 |
Cs2ZnH12(SO7)2 (mp-779814) | 0.4245 | 0.000 | 5 |
LiFeH12(SO7)2 (mp-780157) | 0.4282 | 0.086 | 5 |
CrH10SNO10 (mp-745120) | 0.4125 | 0.076 | 5 |
AlNiH16N(OF)6 (mp-773587) | 0.5272 | 0.024 | 6 |
K2FePH5(CO5)2 (mp-604118) | 0.5549 | 0.124 | 6 |
NiH24C2S2(N3O7)2 (mp-744811) | 0.5573 | 0.045 | 6 |
Mn4Si4SnB2(HO9)2 (mp-743890) | 0.5866 | 0.000 | 6 |
AlZnH16N(OF)6 (mp-773079) | 0.5097 | 0.003 | 6 |
K2NaCa2TiSi7HO20 (mp-720410) | 0.7033 | 0.000 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: In_d H S O |
Final Energy/Atom-5.5153 eV |
Corrected Energy-380.8393 eV
-380.8393 eV = -352.9807 eV (uncorrected energy) - 27.8586 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)