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-3.004 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.019 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. |
Density4.29 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToYHO2 |
Band Gap4.849 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 MauguinPmn21 [31] |
HallP 2ac 2 |
Point Groupmm2 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 223.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 136.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 325.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 232.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 119.8 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 135.7 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 132.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 58.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 119.8 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 155.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 135.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 222.4 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 96.9 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 264.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 251.9 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 213.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 290.7 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 127.2 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 232.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 107.2 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 111.7 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 181.0 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 135.7 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 58.1 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 155.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 127.2 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 254.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 96.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 132.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 53.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 284.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 171.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 193.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 214.4 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 264.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 136.9 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 349.8 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 264.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 68.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 136.9 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 223.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 149.0 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 232.7 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 107.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 136.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 205.3 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 51.7 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 159.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 68.4 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 58.1 |
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 | 0.26718 |
0.43361 | 1.00393 | 0.03045 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.08710 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max1.09399 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.56 | 0.00 | 0.00 |
0.00 | 3.67 | 0.00 |
0.00 | 0.00 | 3.73 |
Dielectric Tensor εij (total) |
||
---|---|---|
12.11 | 0.00 | 0.00 |
0.00 | 14.00 | 0.00 |
0.00 | 0.00 | 14.03 |
Polycrystalline dielectric constant
εpoly∞
3.65
|
Polycrystalline dielectric constant
εpoly
13.38
|
Refractive Index n1.91 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
InHO2 (mp-504535) | 0.2276 | 0.003 | 3 |
DyHO2 (mp-777422) | 0.0472 | 0.008 | 3 |
TmHO2 (mp-768422) | 0.1896 | 0.010 | 3 |
HoHO2 (mp-755543) | 0.0474 | 0.022 | 3 |
LuHO2 (mp-753947) | 0.0614 | 0.012 | 3 |
CuHOF (mp-24242) | 0.5428 | 0.025 | 4 |
Ca2BHN2 (mp-24266) | 0.5858 | 0.000 | 4 |
NaCSN (mp-6633) | 0.4401 | 0.000 | 4 |
Hg2C2N2O (mp-560574) | 0.5832 | 0.482 | 4 |
Ca2BN2F (mp-10233) | 0.5958 | 0.000 | 4 |
PWC5Br3O5 (mp-683598) | 0.6987 | 0.551 | 5 |
Rb2PtC4(BrN2)2 (mp-571526) | 0.7040 | 0.219 | 5 |
K2PtC4(BrN2)2 (mp-568299) | 0.7222 | 0.225 | 5 |
CrPC5Br3O5 (mp-615503) | 0.6551 | 0.542 | 5 |
Ge2RuC4(Cl3O2)2 (mp-652274) | 0.6106 | 0.109 | 5 |
K3WC4N4OF (mp-651173) | 0.6957 | 0.255 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv H O |
Final Energy/Atom-7.5530 eV |
Corrected Energy-63.2335 eV
-63.2335 eV = -60.4244 eV (uncorrected energy) - 2.8092 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)