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-2.967 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. |
Density4.27 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.519 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 |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 -1> | 157.7 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 323.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 189.7 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 210.3 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 307.6 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 219.7 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 196.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 262.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 163.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 262.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 219.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 262.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 323.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 280.1 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 194.0 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 194.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 237.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 237.1 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 262.9 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 210.1 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 327.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 262.9 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 323.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 262.9 |
SiO2 (mp-6930) | <1 0 0> | <1 1 -1> | 137.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 175.3 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 210.1 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 237.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 210.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 210.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 140.0 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 272.6 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 258.6 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 218.1 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 351.5 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 263.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 262.9 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 142.3 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 140.0 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 332.0 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 237.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 52.6 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 272.6 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 142.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 218.1 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 210.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 272.6 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 109.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 87.6 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 327.1 |
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) |
||
---|---|---|
3.28 | 0.00 | -0.14 |
0.00 | 3.17 | 0.00 |
-0.14 | 0.00 | 3.05 |
Dielectric Tensor εij (total) |
||
---|---|---|
12.23 | 0.00 | -0.09 |
0.00 | 11.10 | 0.00 |
-0.09 | 0.00 | 12.87 |
Polycrystalline dielectric constant
εpoly∞
3.17
|
Polycrystalline dielectric constant
εpoly
12.07
|
Refractive Index n1.78 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ba3MnN3 (mp-9324) | 0.6575 | 0.000 | 3 |
MnCO3 (mp-690525) | 0.6317 | 0.081 | 3 |
BaTiO3 (mp-644497) | 0.5963 | 0.714 | 3 |
Ba3CrN3 (mp-12905) | 0.6445 | 0.000 | 3 |
Na3BO3 (mp-30975) | 0.6126 | 0.000 | 3 |
KNa2BO3 (mp-8263) | 0.6145 | 0.000 | 4 |
LiMnCO4 (mp-762187) | 0.6302 | 0.392 | 4 |
LiCuCO3 (mp-753152) | 0.5618 | 0.109 | 4 |
BaLiBS3 (mp-554076) | 0.5455 | 0.000 | 4 |
KLiCO3 (mp-562137) | 0.2626 | 0.000 | 4 |
LiCuCO3F (mp-755641) | 0.6717 | 0.107 | 5 |
Na2Sn2C3(O2F)3 (mp-560327) | 0.6408 | 0.052 | 5 |
Cs3NaLi2(BO3)2 (mp-607931) | 0.7170 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Li_sv B O |
Final Energy/Atom-6.8406 eV |
Corrected Energy-172.6008 eV
-172.6008 eV = -164.1733 eV (uncorrected energy) - 8.4275 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)