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-1.305 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.084 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. |
Density0.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH2O |
Band Gap4.764 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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 77.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 1> | 250.3 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 1> | 250.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 303.3 |
AlN (mp-661) | <1 0 0> | <1 1 -1> | 222.4 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 256.2 |
AlN (mp-661) | <1 1 0> | <1 1 -1> | 296.6 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 264.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 264.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 300.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 66.0 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 134.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 77.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 115.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 240.1 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 264.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 300.1 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 303.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 206.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 -1> | 296.6 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 305.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 347.4 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 206.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 256.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 132.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 330.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 134.8 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 270.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 66.0 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 134.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 115.8 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 60.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 115.8 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 264.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 66.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 193.0 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 229.0 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 300.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 270.2 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 275.4 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 66.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 193.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 264.1 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 270.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 308.8 |
TePb (mp-19717) | <1 1 0> | <1 1 1> | 250.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 77.2 |
Te2Mo (mp-602) | <1 1 1> | <1 1 -1> | 296.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 270.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 193.0 |
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) |
|||||
---|---|---|---|---|---|
0.02301 | -0.02626 | 0.00509 | 0.00000 | -0.00481 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.11769 | 0.00000 | -0.04753 |
0.03677 | -0.20171 | -0.13310 | 0.00000 | 0.01433 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.24587 C/m2 |
Crystallographic Direction vmax |
---|
-0.00000 |
0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
1.64 | 0.00 | -0.01 |
0.00 | 1.77 | 0.00 |
-0.01 | 0.00 | 1.76 |
Dielectric Tensor εij (total) |
||
---|---|---|
2.12 | 0.00 | -0.14 |
0.00 | 5.28 | 0.00 |
-0.14 | 0.00 | 2.32 |
Polycrystalline dielectric constant
εpoly∞
1.72
|
Polycrystalline dielectric constant
εpoly
3.24
|
Refractive Index n1.31 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AgH3O2 (mp-769355) | 0.6416 | 0.095 | 3 |
CSeN (mp-638137) | 0.6870 | 0.445 | 3 |
H5NO2 (mp-625109) | 0.5136 | 0.687 | 3 |
H5NO2 (mp-625108) | 0.6213 | 0.600 | 3 |
HIO3 (mp-23963) | 0.5702 | 0.016 | 3 |
H2O2 (mp-23939) | 0.5831 | 0.106 | 2 |
H2O2 (mp-28015) | 0.7371 | 0.082 | 2 |
Br2O (mp-28460) | 0.6737 | 0.044 | 2 |
H3F2 (mp-983357) | 0.7032 | 0.000 | 2 |
HgH4C4(Br2N)2 (mp-709400) | 0.7383 | 0.991 | 5 |
CoH4C4(NCl2)2 (mp-709540) | 0.7351 | 1.201 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H O |
Final Energy/Atom-4.8801 eV |
Corrected Energy-61.3707 eV
-61.3707 eV = -58.5615 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)