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-1.808 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. |
Density1.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.338 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 MauguinPnma [62] |
Hall-P 2ac 2n |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 226.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 150.9 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 143.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 226.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 93.0 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 93.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 226.3 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 93.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 226.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 93.0 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 93.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 301.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 109.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 185.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 226.3 |
YVO4 (mp-19133) | <1 1 1> | <0 1 1> | 239.4 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 278.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 301.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 301.7 |
BN (mp-984) | <1 1 1> | <0 1 1> | 239.4 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 1> | 239.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 226.3 |
Al (mp-134) | <1 1 0> | <0 1 0> | 93.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 226.3 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 143.6 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 301.7 |
SiC (mp-7631) | <1 1 1> | <0 1 1> | 239.4 |
LiTaO3 (mp-3666) | <1 0 1> | <0 1 1> | 239.4 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 301.7 |
InP (mp-20351) | <1 0 0> | <0 1 0> | 278.9 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 226.3 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 301.7 |
TbScO3 (mp-31119) | <1 0 0> | <0 1 0> | 93.0 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 109.4 |
TbScO3 (mp-31119) | <1 1 0> | <0 1 0> | 185.9 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 185.9 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 226.3 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 150.9 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 226.3 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 1> | 265.8 |
NdGaO3 (mp-3196) | <1 1 0> | <0 1 0> | 185.9 |
NdGaO3 (mp-3196) | <1 1 1> | <0 1 0> | 278.9 |
Ga2O3 (mp-886) | <0 1 0> | <0 1 0> | 278.9 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 109.4 |
Au (mp-81) | <1 0 0> | <0 1 0> | 278.9 |
C (mp-48) | <1 1 0> | <0 1 1> | 239.4 |
C (mp-48) | <1 1 1> | <0 1 1> | 239.4 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 226.3 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 301.7 |
ZrO2 (mp-2858) | <1 1 0> | <1 1 1> | 162.2 |
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 |
---|---|---|---|
RbC2N3 (mp-683918) | 0.7299 | 0.000 | 3 |
KC2N3 (mp-567823) | 0.7333 | 0.000 | 3 |
NaC2N3 (mp-570248) | 0.6508 | 0.000 | 3 |
CdH3NO5 (mp-722862) | 0.7184 | 0.000 | 4 |
Na3H5(CO4)2 (mp-23852) | 0.5956 | 0.002 | 4 |
NaHCO3 (mp-696396) | 0.6615 | 0.000 | 4 |
NaH3C2O5 (mp-696174) | 0.7352 | 0.062 | 4 |
CdH9C2(N2O5)2 (mp-698468) | 0.7252 | 0.316 | 5 |
CuH10C2(N2O5)2 (mp-601396) | 0.7104 | 0.284 | 5 |
NaH2C2N3O (mp-758632) | 0.5404 | 0.069 | 5 |
Rb2NaH5(CO4)2 (mp-505772) | 0.3240 | 0.000 | 5 |
Rb2Mo2H4C4O15 (mp-566045) | 0.6510 | 0.078 | 5 |
CaH16C4N8(ClO2)2 (mp-735603) | 0.7487 | 0.319 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Na_pv H C O |
Final Energy/Atom-5.8161 eV |
Corrected Energy-440.7457 eV
Uncorrected energy = -418.7617 eV
Composition-based energy adjustment (-0.687 eV/atom x 32.0 atoms) = -21.9840 eV
Corrected energy = -440.7457 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)