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-1.922 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. |
Density2.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.494 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 MauguinPna21 [33] |
HallP 2c 2n |
Point Groupmm2 |
Crystal Systemorthorhombic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 143.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 244.8 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 162.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 287.4 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 198.2 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 190.0 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 198.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 143.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 71.9 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 162.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 287.4 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 215.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 71.9 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 99.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 175.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 215.6 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 175.8 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 215.6 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 297.3 |
BN (mp-984) | <1 0 1> | <1 0 1> | 162.1 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 145.2 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 287.4 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 287.4 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 145.2 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 287.4 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 198.2 |
C (mp-66) | <1 1 0> | <0 0 1> | 71.9 |
Mg (mp-153) | <1 0 1> | <1 1 1> | 190.0 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 1 0> | 297.3 |
KP(HO2)2 (mp-23959) | <0 1 1> | <0 0 1> | 215.6 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 1 0> | 297.3 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 99.1 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 297.3 |
PbSe (mp-2201) | <1 0 0> | <0 1 0> | 198.2 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 287.4 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 287.4 |
SiC (mp-11714) | <1 1 0> | <1 0 1> | 162.1 |
Ga2O3 (mp-886) | <1 0 -1> | <0 1 0> | 198.2 |
Au (mp-81) | <1 1 1> | <0 1 0> | 297.3 |
CdSe (mp-2691) | <1 0 0> | <0 1 0> | 198.2 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 287.4 |
GaSb (mp-1156) | <1 0 0> | <0 1 0> | 198.2 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 287.4 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 215.6 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 71.9 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 287.4 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 0 1> | 215.6 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 0 0> | 145.2 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 1> | 162.1 |
Fe2O3 (mp-24972) | <1 0 0> | <1 0 0> | 145.2 |
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 |
---|---|---|---|
YbBeF4 (mp-657176) | 0.5907 | 0.112 | 3 |
Ag2H4(SO4)3 (mp-860963) | 0.3323 | 0.000 | 4 |
CdH2SeO5 (mp-721583) | 0.7286 | 0.000 | 4 |
Ca2P2H8O11 (mp-554174) | 0.7090 | 0.016 | 4 |
Hg2P2H4O9 (mp-757608) | 0.7011 | 0.014 | 4 |
HgH2SeO5 (mp-24426) | 0.6967 | 0.000 | 4 |
LiMnP3H8O13 (mp-782660) | 0.6026 | 0.230 | 5 |
CaV2P2(H4O7)2 (mp-743511) | 0.6319 | 0.055 | 5 |
LiFeP3H8O13 (mp-853255) | 0.6014 | 0.049 | 5 |
LiVP3H8O13 (mp-780522) | 0.5978 | 0.090 | 5 |
LiCrP3H8O13 (mp-850154) | 0.5681 | 0.107 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv H S O |
Final Energy/Atom-5.5861 eV |
Corrected Energy-508.2472 eV
Uncorrected energy = -469.2352 eV
Composition-based energy adjustment (-0.503 eV/atom x 12.0 atoms) = -6.0360 eV
Composition-based energy adjustment (-0.687 eV/atom x 48.0 atoms) = -32.9760 eV
Corrected energy = -508.2472 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)