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-1.413 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. |
Density3.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.166 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 MauguinPna21 [33] |
HallP 2c 2n |
Point Groupmm2 |
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.
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 0> | <0 1 0> | 298.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 47.0 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 54.3 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 111.6 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 179.5 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 251.3 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 202.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 144.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 235.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 235.0 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 198.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 258.5 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 186.1 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 135.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 86.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 111.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 70.5 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 276.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 211.5 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 259.7 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 115.4 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 244.2 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 54.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 325.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 217.1 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 259.7 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 276.3 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 135.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 144.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 135.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 115.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 141.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 158.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 258.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 211.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 135.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 54.3 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 189.9 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 211.5 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 211.5 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 135.7 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 115.4 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 118.8 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 211.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 297.7 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 189.9 |
Te2W (mp-22693) | <1 1 0> | <1 0 1> | 111.6 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 186.1 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 188.0 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 186.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
475 | 104 | 71 | 0 | 0 | 0 |
104 | 440 | 53 | 0 | 0 | 0 |
71 | 53 | 495 | 0 | 0 | 0 |
0 | 0 | 0 | 151 | 0 | 0 |
0 | 0 | 0 | 0 | 146 | 0 |
0 | 0 | 0 | 0 | 0 | 182 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.3 | -0.5 | -0.3 | 0 | 0 | 0 |
-0.5 | 2.4 | -0.2 | 0 | 0 | 0 |
-0.3 | -0.2 | 2.1 | 0 | 0 | 0 |
0 | 0 | 0 | 6.6 | 0 | 0 |
0 | 0 | 0 | 0 | 6.9 | 0 |
0 | 0 | 0 | 0 | 0 | 5.5 |
Shear Modulus GV175 GPa |
Bulk Modulus KV207 GPa |
Shear Modulus GR171 GPa |
Bulk Modulus KR207 GPa |
Shear Modulus GVRH173 GPa |
Bulk Modulus KVRH207 GPa |
Elastic Anisotropy0.11 |
Poisson's Ratio0.17 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.01605 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.02714 | 0.00000 | 0.00000 |
-0.13158 | -0.14321 | 0.34815 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.39879 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.53 | 0.00 | 0.00 |
0.00 | 4.48 | 0.00 |
0.00 | 0.00 | 4.68 |
Dielectric Tensor εij (total) |
||
---|---|---|
8.62 | 0.00 | 0.00 |
0.00 | 8.38 | 0.00 |
0.00 | 0.00 | 9.53 |
Polycrystalline dielectric constant
εpoly∞
4.56
|
Polycrystalline dielectric constant
εpoly
8.84
|
Refractive Index n2.14 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnZn4O5 (mp-774024) | 0.1229 | 0.008 | 3 |
LiInSe2 (mp-20310) | 0.0517 | 0.001 | 3 |
MgSnN2 (mp-1029791) | 0.1115 | 0.000 | 3 |
ZnSnN2 (mp-1029469) | 0.0203 | 0.000 | 3 |
Zn2SbN3 (mp-1029334) | 0.0908 | 0.006 | 3 |
LiCo7O7F (mp-764039) | 0.2682 | 0.061 | 4 |
Li2ZnSnS4 (mp-555186) | 0.1402 | 0.000 | 4 |
ZnGaNO (mp-558481) | 0.2379 | 0.058 | 4 |
ZnGa3N3O (mp-555777) | 0.2633 | 5.250 | 4 |
ZnCu2SnS4 (mp-1079541) | 0.2880 | 0.000 | 4 |
MnSe (mp-999540) | 0.0499 | 0.000 | 2 |
TlN (mp-1017982) | 0.0532 | 0.722 | 2 |
GaN (mp-804) | 0.0555 | 0.000 | 2 |
MgTe (mp-1039) | 0.0558 | 0.000 | 2 |
BeO (mp-2542) | 0.0541 | 0.000 | 2 |
Ge (mp-1007760) | 0.0680 | 0.022 | 1 |
Si (mp-165) | 0.0719 | 0.013 | 1 |
C (mp-611426) | 0.2177 | 0.146 | 1 |
C (mp-47) | 0.0778 | 0.162 | 1 |
Ge (mp-1091415) | 0.2257 | 0.014 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Be_sv Si N |
Final Energy/Atom-7.6802 eV |
Corrected Energy-122.8838 eV
-122.8838 eV = -122.8838 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)