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-2.562 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. |
Density5.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.028 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 MauguinPbam [55] |
Hall-P 2 2ab |
Point Groupmmm |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 101.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 282.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 141.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 339.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 161.8 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 203.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 121.3 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 305.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 202.2 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 270.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 161.8 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 135.8 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 271.6 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 271.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 283.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 202.2 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 237.6 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 305.5 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 141.5 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 283.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 283.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 161.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 303.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 242.6 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 283.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 101.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 121.3 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 283.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 141.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 161.8 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 262.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 161.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 270.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 141.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 58.5 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 276.6 |
BN (mp-984) | <1 0 0> | <0 1 0> | 169.7 |
BN (mp-984) | <1 0 1> | <0 1 0> | 237.6 |
BN (mp-984) | <1 1 0> | <1 0 0> | 233.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 303.3 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 211.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 101.1 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 233.9 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 135.8 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 271.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 182.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 67.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 169.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 161.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 182.0 |
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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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.48 | 0.00 | 0.00 |
0.00 | 4.72 | 0.00 |
0.00 | 0.00 | 4.90 |
Dielectric Tensor εij (total) |
||
---|---|---|
13.46 | 0.00 | 0.00 |
0.00 | 16.82 | 0.00 |
0.00 | 0.00 | 15.44 |
Polycrystalline dielectric constant
εpoly∞
4.70
|
Polycrystalline dielectric constant
εpoly
15.24
|
Refractive Index n2.17 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ca2HfO4 (mp-752413) | 0.2453 | 0.004 | 3 |
Sr2PrO4 (mp-19975) | 0.2977 | 0.057 | 3 |
Sr2CeO4 (mp-15743) | 0.2757 | 0.000 | 3 |
Sr2PbO4 (mp-20944) | 0.2930 | 0.000 | 3 |
Ca2SnO4 (mp-4747) | 0.1824 | 0.000 | 3 |
Li10Mn5Fe3O16 (mp-765033) | 0.6871 | 0.072 | 4 |
Li5MnCr3O8 (mp-765322) | 0.7163 | 0.063 | 4 |
Li10Ti3Mn5O16 (mp-765769) | 0.7101 | 0.104 | 4 |
BaErAgS3 (mp-559025) | 0.7157 | 0.004 | 4 |
La4Mn(Cu3S5)2 (mp-560796) | 0.7179 | 0.003 | 4 |
Ho2S3 (mp-878) | 0.6716 | 0.000 | 2 |
Ti3N4 (mp-1080192) | 0.6574 | 0.100 | 2 |
Y2S3 (mp-541289) | 0.6839 | 0.000 | 2 |
Er2S3 (mp-2234) | 0.6656 | 0.000 | 2 |
Li10Fe3Co2Ni3O16 (mp-779868) | 0.7268 | 0.300 | 5 |
Li10Mn3Co2Ni3O16 (mp-779223) | 0.7027 | 0.103 | 5 |
Li10Mn3Cr3(CoO8)2 (mp-780494) | 0.7045 | 0.074 | 5 |
Li10Cr3Fe3(NiO8)2 (mp-775215) | 0.7097 | 0.094 | 5 |
Li10Fe3Co3(NiO8)2 (mp-774318) | 0.7168 | 0.123 | 5 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Pb_d O |
Final Energy/Atom-6.0893 eV |
Corrected Energy-90.7459 eV
Uncorrected energy = -85.2499 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Corrected energy = -90.7459 eV
|
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)