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-3.390 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. |
Density2.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.237 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 MauguinCm [8] |
HallC 2y |
Point Groupm |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 230.2 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 201.4 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 143.9 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 230.2 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 258.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 266.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 230.2 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 230.2 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 259.0 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 323.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 316.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 289.9 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 345.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 133.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 259.0 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 201.4 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 201.4 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 316.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 323.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 133.1 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 230.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 133.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 258.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 316.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 133.1 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 58.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 259.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 143.9 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 232.0 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 258.9 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 259.0 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 258.9 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 316.5 |
TePb (mp-19717) | <1 1 1> | <1 0 1> | 154.8 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 266.2 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 143.9 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 201.4 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 323.7 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 287.7 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 323.7 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 316.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 316.5 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 232.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 289.9 |
BN (mp-984) | <1 0 0> | <0 1 0> | 259.0 |
BN (mp-984) | <1 0 1> | <0 1 0> | 143.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 174.0 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 143.9 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 194.2 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 316.5 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.30525 | 0.49340 | -0.06628 | 0.00000 | 0.17568 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.21377 | 0.00000 | 0.61122 |
0.23413 | 0.40123 | 0.12987 | 0.00000 | -0.03488 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.75283 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
0.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.99 | 0.00 | 0.04 |
0.00 | 2.94 | 0.00 |
0.04 | 0.00 | 2.80 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.18 | 0.00 | 0.87 |
0.00 | 15.59 | 0.00 |
0.87 | 0.00 | 8.82 |
Polycrystalline dielectric constant
εpoly∞
2.91
|
Polycrystalline dielectric constant
εpoly
11.20
|
Refractive Index n1.71 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
V5(BO5)2 (mp-772349) | 0.6909 | 0.034 | 3 |
Fe2BO4 (mp-566717) | 0.5809 | 0.502 | 3 |
Fe2BO4 (mp-735500) | 0.6222 | 0.502 | 3 |
Fe2BO4 (mp-505613) | 0.5470 | 0.007 | 3 |
Fe2BO4 (mp-565898) | 0.5371 | 0.007 | 3 |
Ca4GdB3O10 (mp-6943) | 0.2280 | 0.000 | 4 |
Ca4SmB3O10 (mp-6388) | 0.2344 | 0.000 | 4 |
Ca4LaB3O10 (mp-6076) | 0.2851 | 0.000 | 4 |
LiVCO4 (mp-767565) | 0.5157 | 0.038 | 4 |
LiCrCO4 (mp-766650) | 0.5103 | 0.030 | 4 |
Li4Ni2C4SO16 (mp-779839) | 0.6200 | 0.095 | 5 |
Li4Mn2C4SO16 (mp-777073) | 0.6213 | 0.196 | 5 |
Li4Cu2C4SO16 (mp-776330) | 0.6071 | 0.100 | 5 |
Na4Bi2As(CO4)4 (mp-769047) | 0.5753 | 0.085 | 5 |
Li4Bi2C4SO16 (mp-768991) | 0.5653 | 0.073 | 5 |
Na6Ca3MnC6(O9F)2 (mp-767841) | 0.7125 | 0.027 | 6 |
Na2Ce2TiSi(CO6)2 (mp-558297) | 0.7349 | 0.013 | 6 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv B O F |
Final Energy/Atom-7.2608 eV |
Corrected Energy-137.0157 eV
-137.0157 eV = -130.6950 eV (uncorrected energy) - 6.3206 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)