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-2.978 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. |
Density2.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap6.115 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 MauguinPc [7] |
HallP 2yc |
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) | <0 0 1> | <0 1 0> | 175.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 166.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 261.1 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 226.2 |
GaAs (mp-2534) | <1 1 1> | <0 1 1> | 113.1 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 117.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 261.1 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 243.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 169.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 56.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 71.2 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 213.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 188.5 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 205.1 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 117.2 |
InAs (mp-20305) | <1 1 0> | <1 1 -1> | 212.3 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 188.5 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 226.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 113.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 142.4 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 351.6 |
CdS (mp-672) | <1 0 0> | <1 1 -1> | 84.9 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 226.2 |
CdS (mp-672) | <1 1 0> | <1 1 -1> | 254.8 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 213.6 |
LiF (mp-1138) | <1 1 0> | <1 1 -1> | 212.3 |
Te2W (mp-22693) | <0 0 1> | <1 1 -1> | 42.5 |
Te2W (mp-22693) | <0 1 0> | <1 1 -1> | 212.3 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 293.0 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 189.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 213.6 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 189.9 |
TePb (mp-19717) | <1 1 1> | <0 1 0> | 234.4 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 213.6 |
Te2Mo (mp-602) | <1 0 1> | <1 0 -1> | 338.1 |
Te2Mo (mp-602) | <1 1 1> | <0 1 1> | 301.6 |
Ag (mp-124) | <1 0 0> | <1 1 -1> | 212.3 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 194.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 191.1 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 271.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 -1> | 215.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 142.4 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 30.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 155.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 166.1 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 188.5 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 188.5 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 213.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 189.9 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 150.8 |
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) |
|||||
---|---|---|---|---|---|
-0.00122 | -0.11610 | 0.10944 | 0.00000 | 0.18377 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.23325 | 0.00000 | -0.14320 |
0.38433 | 0.27120 | -0.64869 | 0.00000 | 0.13889 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.81923 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
0.00000 |
8.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.75 | 0.00 | 0.00 |
0.00 | 2.79 | 0.00 |
0.00 | 0.00 | 2.81 |
Dielectric Tensor εij (total) |
||
---|---|---|
5.96 | 0.00 | 0.01 |
0.00 | 6.42 | 0.00 |
0.01 | 0.00 | 6.97 |
Polycrystalline dielectric constant
εpoly∞
2.78
|
Polycrystalline dielectric constant
εpoly
6.45
|
Refractive Index n1.67 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnSiN2 (mp-3606) | 0.0898 | 0.130 | 3 |
MgSiN2 (mp-3677) | 0.0884 | 0.000 | 3 |
LiVN2 (mp-1029932) | 0.1804 | 0.000 | 3 |
NaFeO2 (mp-24939) | 0.1520 | 0.050 | 3 |
NaFeO2 (mp-566778) | 0.1947 | 0.050 | 3 |
Li3AlGeO5 (mp-6765) | 0.2996 | 0.000 | 4 |
Na2CoGeO4 (mp-559327) | 0.3214 | 0.000 | 4 |
Na2ZnGeO4 (mp-6402) | 0.2732 | 0.000 | 4 |
Li3AlSiO5 (mp-1020023) | 0.3108 | 0.000 | 4 |
ZnAg2GeO4 (mp-15144) | 0.3343 | 0.017 | 4 |
CdP2 (mp-913) | 0.4243 | 0.000 | 2 |
ZnP2 (mp-2782) | 0.5244 | 0.000 | 2 |
ZnP2 (mp-11025) | 0.5256 | 0.000 | 2 |
ZnP2 (mp-1392) | 0.5104 | 0.004 | 2 |
CdP2 (mp-12112) | 0.4232 | 0.000 | 2 |
Si (mp-16220) | 0.6426 | 0.338 | 1 |
Si (mp-971661) | 0.5703 | 0.080 | 1 |
C (mp-1078845) | 0.5758 | 0.266 | 1 |
C (mp-1080826) | 0.6285 | 0.299 | 1 |
Si (mp-1095269) | 0.5751 | 0.094 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Be_sv Si O |
Final Energy/Atom-6.7231 eV |
Corrected Energy-113.1875 eV
-113.1875 eV = -107.5692 eV (uncorrected energy) - 5.6183 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)