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-1.883 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. |
Density11.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.006 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 1> | 235.7 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 173.9 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 141.4 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 313.1 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 110.8 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 173.9 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 243.5 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 313.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 190.9 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 141.4 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 34.8 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 235.7 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 235.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 350.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 286.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 243.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 109.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 127.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 243.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 173.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 104.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 109.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 318.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 141.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 190.9 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 313.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 350.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 254.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 222.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 210.4 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 173.9 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 313.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 222.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 254.5 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 210.4 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 69.6 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 173.9 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 141.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 159.1 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 139.2 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 173.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 127.3 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 139.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 254.5 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 221.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 190.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 190.9 |
BN (mp-984) | <1 0 1> | <0 0 1> | 159.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 159.1 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 313.1 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.00000 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
9.15 | 0.00 | 0.00 |
0.00 | 9.99 | 0.00 |
0.00 | 0.00 | 10.04 |
Dielectric Tensor εij (total) |
||
---|---|---|
46.32 | 0.00 | 0.00 |
0.00 | 40.24 | 0.00 |
0.00 | 0.00 | 61.61 |
Polycrystalline dielectric constant
εpoly∞
9.72
|
Polycrystalline dielectric constant
εpoly
49.39
|
Refractive Index n3.12 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mg(WO2)2 (mvc-5982) | 0.4005 | 0.511 | 3 |
Mg(MoO2)2 (mvc-6043) | 0.4070 | 0.305 | 3 |
Zn(MoO2)2 (mvc-6112) | 0.3491 | 0.326 | 3 |
Zn(WO2)2 (mvc-6040) | 0.4409 | 0.512 | 3 |
ZnIn2O4 (mp-1094025) | 0.3635 | 0.199 | 3 |
Li2Ti2Mn3O10 (mp-762811) | 0.6453 | 0.075 | 4 |
Rb3Cu2(BiS2)5 (mp-555113) | 0.6259 | 0.000 | 4 |
KCu(BiS2)2 (mp-558063) | 0.5815 | 0.000 | 4 |
Na2CuSbS3 (mp-555871) | 0.6529 | 0.000 | 4 |
K3Cu2(BiS2)5 (mp-556522) | 0.6493 | 0.000 | 4 |
Cr3N4 (mp-1014365) | 0.5125 | 0.268 | 2 |
Ti3N4 (mp-1080192) | 0.2036 | 0.100 | 2 |
Fe3O4 (mp-715438) | 0.4421 | 0.078 | 2 |
Sc2O3 (mp-558748) | 0.6065 | 0.074 | 2 |
Zr3N4 (mp-277) | 0.0776 | 0.000 | 2 |
Li10Mn3Cr3(CoO8)2 (mp-780494) | 0.7383 | 0.074 | 5 |
Sr2AlCu2AgO7 (mvc-296) | 0.7249 | 0.118 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv N |
Final Energy/Atom-10.6950 eV |
Corrected Energy-299.4612 eV
-299.4612 eV = -299.4612 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)