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-0.090 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. |
Density8.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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 MauguinPma2 [28] |
HallP 2 2a |
Point Groupmm2 |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <0 1 1> | 258.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 323.2 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 172.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 161.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 282.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 323.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 323.2 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 174.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 202.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 161.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 156.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 282.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 202.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 161.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 80.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 258.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 169.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 80.8 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 172.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 282.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 323.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 323.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 161.6 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 258.7 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 228.5 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 304.7 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 258.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 282.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 161.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 202.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 202.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 202.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 323.2 |
BN (mp-984) | <1 1 1> | <0 0 1> | 282.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 282.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 242.4 |
BN (mp-984) | <1 1 0> | <0 0 1> | 202.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 161.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 169.2 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 169.2 |
CdTe (mp-406) | <1 1 0> | <0 1 1> | 258.7 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 161.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 323.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 80.8 |
Al (mp-134) | <1 1 0> | <0 1 1> | 258.7 |
Al (mp-134) | <1 1 1> | <1 1 0> | 169.2 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 121.2 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 323.2 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 323.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 161.6 |
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 |
---|---|---|---|
Li2AgF3 (mp-760582) | 0.5579 | 0.094 | 3 |
Na2TeSe3 (mp-573581) | 0.5606 | 0.000 | 3 |
Li2TeS3 (mp-558731) | 0.5397 | 0.000 | 3 |
Li2TeSe3 (mp-570080) | 0.5687 | 0.000 | 3 |
AgTe4Au (mp-3291) | 0.4466 | 0.000 | 3 |
Li5Mn3(NiO5)2 (mp-773349) | 0.6160 | 0.075 | 4 |
Li6NbFe5O12 (mp-765619) | 0.6058 | 0.065 | 4 |
Na3LiMn5O9 (mp-762649) | 0.5776 | 0.054 | 4 |
Li2VO2F (mp-763203) | 0.5995 | 0.107 | 4 |
AgSbPbS3 (mp-605863) | 0.5173 | 0.048 | 4 |
GeP3 (mp-7542) | 0.6636 | 0.029 | 2 |
SnP3 (mp-7541) | 0.6672 | 0.013 | 2 |
Te2Au (mp-571547) | 0.3931 | 0.010 | 2 |
Bi4I (mp-583234) | 0.6208 | 0.043 | 2 |
Bi9I2 (mp-28149) | 0.6223 | 0.029 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Te Au |
Final Energy/Atom-3.2767 eV |
Corrected Energy-78.6416 eV
-78.6416 eV = -78.6416 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)