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-1.273 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. |
Density3.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.246 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 MauguinPbca [61] |
Hall-P 2ac 2ab |
Point Groupmmm |
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] |
---|---|---|---|
GaN (mp-804) | <0 0 1> | <0 0 1> | 322.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 322.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 322.7 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 139.8 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 258.1 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 322.7 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 117.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 258.1 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 294.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 258.1 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 170.7 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 196.0 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 139.8 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 124.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 258.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 258.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 322.7 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 294.0 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 98.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 248.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 322.7 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 294.0 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 124.0 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 322.7 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 322.7 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 124.0 |
TiO2 (mp-2657) | <1 0 1> | <0 1 1> | 234.7 |
TiO2 (mp-2657) | <1 1 0> | <0 1 1> | 117.3 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 1> | 139.8 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 294.0 |
Al (mp-134) | <1 1 0> | <0 0 1> | 322.7 |
TeO2 (mp-2125) | <0 1 1> | <1 1 0> | 158.1 |
TeO2 (mp-2125) | <1 0 1> | <1 1 0> | 158.1 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 139.8 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 1> | 139.8 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 196.0 |
C (mp-66) | <1 1 0> | <0 1 0> | 294.0 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 322.7 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 1 1> | 234.7 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 1 1> | 234.7 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 98.0 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 258.1 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 258.1 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 258.1 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 248.0 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 322.7 |
CdSe (mp-2691) | <1 0 0> | <0 1 0> | 196.0 |
WS2 (mp-224) | <1 0 0> | <0 1 1> | 234.7 |
WS2 (mp-224) | <1 1 0> | <0 1 1> | 234.7 |
C (mp-48) | <0 0 1> | <0 0 1> | 258.1 |
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 |
---|---|---|---|
Na2H2CO4 (mp-721312) | 0.5946 | 0.004 | 4 |
CaH3NO5 (mp-722900) | 0.6111 | 0.000 | 4 |
VH10(CO5)2 (mp-762849) | 0.6368 | 0.050 | 4 |
NaHCO3 (mp-696396) | 0.6054 | 0.000 | 4 |
NaH3C2O5 (mp-696174) | 0.5738 | 0.062 | 4 |
CuH10C2(N2O5)2 (mp-601396) | 0.6506 | 0.284 | 5 |
Na2CoH8(CO5)2 (mp-735556) | 0.5790 | 0.010 | 5 |
Li2CoH8(CO5)2 (mp-770598) | 0.6377 | 0.025 | 5 |
Na2NpH2(CO3)3 (mp-560905) | 0.7027 | 0.054 | 5 |
Rb2Mo2H4C4O15 (mp-566045) | 0.7030 | 0.079 | 5 |
NaH6CN2ClO2 (mp-977569) | 0.6067 | 0.018 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cd H N O |
Final Energy/Atom-5.2549 eV |
Corrected Energy-448.4860 eV
-448.4860 eV = -420.3944 eV (uncorrected energy) - 28.0916 eV (MP Anion Correction)
|
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)