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-0.957 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.014 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. |
Density3.25 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa3N2 + Ca4GeN4 |
Band Gap1.697 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 MauguinPbcn [60] |
Hall-P 2n 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%)
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 203.3 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 144.0 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 246.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 67.8 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 179.0 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 165.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 271.0 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 144.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 271.0 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 164.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 135.5 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 164.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 203.3 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 164.0 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 165.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 135.5 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 106.4 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 165.7 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 212.7 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 246.0 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 135.5 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 246.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 135.5 |
TeO2 (mp-2125) | <0 1 0> | <0 1 1> | 212.7 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 246.0 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 144.0 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 246.0 |
TeO2 (mp-2125) | <1 0 0> | <0 1 1> | 212.7 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 271.0 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 246.0 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 1> | 159.1 |
KP(HO2)2 (mp-23959) | <1 0 1> | <1 0 0> | 144.0 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 271.0 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 203.3 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 271.0 |
C (mp-66) | <1 0 0> | <1 1 0> | 165.7 |
C (mp-66) | <1 1 0> | <0 1 0> | 164.0 |
InSb (mp-20012) | <1 1 0> | <0 1 0> | 246.0 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 271.0 |
KP(HO2)2 (mp-23959) | <1 1 0> | <1 0 0> | 144.0 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 203.3 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 135.5 |
WS2 (mp-224) | <0 0 1> | <0 1 0> | 246.0 |
PbSe (mp-2201) | <1 1 0> | <0 1 1> | 106.4 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 1> | 212.7 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 203.3 |
SiC (mp-11714) | <1 0 0> | <0 1 0> | 246.0 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 1> | 159.1 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 271.0 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 271.0 |
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 |
---|---|---|---|
Sr7GeN6 (mp-568436) | 0.1821 | 0.001 | 3 |
Li3VS4 (mp-768476) | 0.4812 | 0.057 | 3 |
Li3VS4 (mp-768440) | 0.4661 | 0.066 | 3 |
Ca7SiN6 (mp-1029474) | 0.1941 | 0.000 | 3 |
Na4SnTe4 (mp-28108) | 0.4656 | 0.000 | 3 |
SnHg6(As2Br3)2 (mp-567185) | 0.5660 | 0.000 | 4 |
SrCa2WN4 (mp-567568) | 0.5305 | 0.000 | 4 |
CsK4TlO4 (mp-562074) | 0.5563 | 0.000 | 4 |
SnHg6(P2Cl3)2 (mp-568612) | 0.5582 | 0.000 | 4 |
KNa4GaO4 (mp-14428) | 0.5650 | 0.000 | 4 |
Tl4S3 (mp-2753) | 0.6046 | 0.009 | 2 |
Li2FePO4F (mp-763742) | 0.6316 | 0.099 | 5 |
Na2MnPO4F (mp-566286) | 0.6683 | 0.595 | 5 |
Li2MnPO4F (mp-771918) | 0.6414 | 0.022 | 5 |
Li2CrPO4F (mp-763733) | 0.6618 | 0.031 | 5 |
Li2VPO4F (mp-849509) | 0.6888 | 0.365 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Ge_d N |
Final Energy/Atom-5.6953 eV |
Corrected Energy-327.5983 eV
Uncorrected energy = -318.9343 eV
Composition-based energy adjustment (-0.361 eV/atom x 24.0 atoms) = -8.6640 eV
Corrected energy = -327.5983 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)