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-1.455 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. |
Density4.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.278 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/m [11] |
Hall-P 2yb |
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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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) | <0 0 1> | <0 1 0> | 124.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 285.3 |
AlN (mp-661) | <1 1 1> | <1 1 -1> | 280.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 251.9 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 312.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 251.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 201.5 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 312.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 331.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 251.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 208.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 138.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 251.9 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 198.9 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 69.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 285.3 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 331.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 50.4 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 132.6 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 240.6 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 331.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 265.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 312.1 |
BN (mp-984) | <1 0 1> | <1 1 -1> | 280.1 |
BN (mp-984) | <1 1 0> | <0 1 0> | 312.1 |
Al (mp-134) | <1 0 0> | <0 1 0> | 249.7 |
MgO (mp-1265) | <1 1 0> | <1 0 -1> | 277.8 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 201.5 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 312.1 |
C (mp-66) | <1 1 0> | <0 0 1> | 251.9 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 -1> | 277.8 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 251.9 |
GdScO3 (mp-5690) | <1 1 1> | <1 1 -1> | 280.1 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 249.7 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 251.9 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 151.1 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 151.1 |
LaF3 (mp-905) | <1 0 0> | <1 0 -1> | 208.4 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 251.9 |
GaP (mp-2490) | <1 1 1> | <0 1 0> | 312.1 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 -1> | 208.4 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 201.5 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 -1> | 93.4 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 251.9 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 265.2 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 251.9 |
SiC (mp-11714) | <1 1 0> | <1 0 1> | 285.3 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 0> | 182.1 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 265.2 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 331.5 |
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) |
||
---|---|---|
5.48 | 0.00 | 0.11 |
0.00 | 5.57 | 0.00 |
0.11 | 0.00 | 5.40 |
Dielectric Tensor εij (total) |
||
---|---|---|
12.35 | 0.00 | -0.42 |
0.00 | 34.73 | 0.00 |
-0.42 | 0.00 | 11.73 |
Polycrystalline dielectric constant
εpoly∞
5.48
|
Polycrystalline dielectric constant
εpoly
19.60
|
Refractive Index n2.34 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Rb2ZnI4 (mp-30018) | 0.2663 | 0.000 | 3 |
Rb2CoI4 (mp-27517) | 0.2101 | 0.000 | 3 |
Rb2FeI4 (mp-581600) | 0.2527 | 0.018 | 3 |
Ba2GeSe4 (mp-11902) | 0.2384 | 0.000 | 3 |
Rb2FeI4 (mp-568928) | 0.2658 | 0.018 | 3 |
KSrVO4 (mp-628859) | 0.2867 | 0.000 | 4 |
SrTlVO4 (mp-566556) | 0.3709 | 0.000 | 4 |
Ba2Ge(TeSe)2 (mp-570803) | 0.3554 | 0.000 | 4 |
NaNdSiO4 (mp-13774) | 0.3724 | 0.000 | 4 |
NaLaSiO4 (mp-1020648) | 0.3766 | 0.000 | 4 |
TlBr2 (mp-27398) | 0.6452 | 0.000 | 2 |
InI2 (mp-29312) | 0.5837 | 0.000 | 2 |
InBr2 (mp-568108) | 0.6165 | 0.000 | 2 |
GaBr2 (mp-650841) | 0.6210 | 0.011 | 2 |
GaCl2 (mp-568848) | 0.6154 | 0.000 | 2 |
KBiS(ClO2)2 (mp-23645) | 0.6184 | 0.000 | 5 |
KCaNd(PO4)2 (mp-676934) | 0.5951 | 0.000 | 5 |
K2YbMoPO8 (mp-565817) | 0.6196 | 0.000 | 5 |
K2BiMoPO8 (mp-566924) | 0.6149 | 0.000 | 5 |
K2BiPWO8 (mp-566769) | 0.6141 | 0.001 | 5 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Si Se |
Final Energy/Atom-4.7761 eV |
Corrected Energy-66.8651 eV
-66.8651 eV = -66.8651 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)