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 OrderingNon-magnetic |
Formation Energy / Atom-0.850 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. |
Density3.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.132 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
sign indicates spin ↑ ↓
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) | <0 0 1> | <1 1 0> | 269.6 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 107.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 121.8 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 311.0 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 270.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 203.0 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 138.2 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 172.8 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 159.9 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 276.4 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 345.6 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 172.8 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 311.0 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 269.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 324.8 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 161.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 243.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 311.0 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 311.0 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 138.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 159.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 138.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 172.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 162.4 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 172.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 161.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 69.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 172.8 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 203.0 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 58.0 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 248.4 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 34.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 121.8 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 172.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 174.1 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 284.2 |
YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 270.1 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 172.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 174.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 121.8 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 284.2 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 34.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 121.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 345.6 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 345.6 |
GaSe (mp-1943) | <1 0 1> | <0 1 1> | 213.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 203.0 |
BN (mp-984) | <1 0 1> | <1 1 0> | 161.8 |
BN (mp-984) | <1 0 0> | <1 1 0> | 215.7 |
LiNbO3 (mp-3731) | <1 1 0> | <0 1 1> | 266.6 |
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 |
---|---|---|---|
SrLi3MnN3 (mp-570931) | 0.4792 | 0.000 | 4 |
Li3CaMnN3 (mp-569112) | 0.4925 | 0.000 | 4 |
LiCaAlN2 (mp-1020031) | 0.4165 | 0.000 | 4 |
Li8VO5F (mp-765837) | 0.5654 | 0.047 | 4 |
Li8Mn(O2F)2 (mp-780086) | 0.5553 | 0.072 | 4 |
Sn2Au (mp-1462) | 0.7053 | 0.000 | 2 |
Ca3N2 (mp-568172) | 0.7266 | 0.048 | 2 |
MnTe (mp-672389) | 0.6810 | 0.007 | 2 |
V4O7 (mp-510414) | 0.7270 | 0.204 | 2 |
Rb2O (mp-755738) | 0.7487 | 0.032 | 2 |
Na2Al2Sb3 (mp-30039) | 0.5378 | 0.000 | 3 |
La(ZnAs)3 (mp-866648) | 0.5222 | 0.000 | 3 |
Ca3GaAs3 (mp-541062) | 0.5267 | 0.000 | 3 |
Li3CuS2 (mp-753748) | 0.4986 | 0.050 | 3 |
Li2FeS2 (mp-753943) | 0.5019 | 0.177 | 3 |
NaZr2SN2Cl (mp-679669) | 0.7312 | 0.077 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points16 |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ca_sv Ga_d N |
Final Energy/Atom-5.4191 eV |
Corrected Energy-108.3824 eV
-108.3824 eV = -108.3824 eV (uncorrected energy)
|
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)