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-1.728 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. |
Density6.80 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.185 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 280.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 175.9 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 189.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 270.8 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 133.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 218.5 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 193.8 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 246.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 270.8 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 322.9 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 280.6 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 224.4 |
GaN (mp-804) | <1 0 0> | <1 1 -1> | 170.3 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 246.3 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 133.7 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 246.3 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 316.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 246.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 306.0 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 193.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 262.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 -1> | 227.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 218.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 281.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 168.3 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 222.8 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 267.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 325.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 270.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 280.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 216.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 280.6 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 218.5 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 258.4 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 267.3 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 280.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 246.3 |
Te2W (mp-22693) | <1 1 0> | <1 0 -1> | 222.8 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 325.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 216.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 216.6 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 281.5 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 306.0 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 218.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 54.2 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 316.7 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 216.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 349.7 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 306.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 44.6 |
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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.01 | -0.00 | -0.40 |
-0.00 | 5.19 | -0.00 |
-0.40 | -0.00 | 6.08 |
Dielectric Tensor εij (total) |
||
---|---|---|
11.12 | -0.00 | 0.69 |
-0.00 | 11.34 | -0.00 |
0.69 | -0.00 | 35.32 |
Polycrystalline dielectric constant
εpoly∞
5.42
|
Polycrystalline dielectric constant
εpoly
19.26
|
Refractive Index n2.33 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
KSbSe2 (mp-9576) | 0.4103 | 0.000 | 3 |
TlSbS2 (mp-676540) | 0.5062 | 0.010 | 3 |
Na3NbO4 (mp-27247) | 0.5483 | 0.000 | 3 |
NaAuSe2 (mp-29139) | 0.5128 | 0.000 | 3 |
LiAsSe2 (mp-1079276) | 0.5473 | 0.015 | 3 |
Li5Fe2Cu3O10 (mp-771522) | 0.5287 | 0.071 | 4 |
Li5Ti2Cu3O10 (mp-780243) | 0.6330 | 0.056 | 4 |
Li2MnO2F (mp-767044) | 0.6527 | 0.092 | 4 |
Li2TiFeO4 (mp-769658) | 0.6201 | 0.043 | 4 |
AgSbPbS3 (mp-605863) | 0.6415 | 0.048 | 4 |
Yb2S3 (mp-632532) | 0.7060 | 0.143 | 2 |
Te2Au (mp-20123) | 0.6252 | 0.000 | 2 |
InS (mp-630528) | 0.5769 | 0.028 | 2 |
Te2Au (mp-571547) | 0.5703 | 0.010 | 2 |
FeS (mp-849091) | 0.6939 | 0.300 | 2 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Bi O |
Final Energy/Atom-5.1539 eV |
Corrected Energy-44.0402 eV
-44.0402 eV = -41.2311 eV (uncorrected energy) - 2.8092 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)