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-2.129 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. |
Density2.23 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.258 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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 1 0> | <1 1 1> | 246.9 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 261.1 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 246.9 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 326.3 |
AlN (mp-661) | <1 1 0> | <0 1 -1> | 275.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 165.0 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 156.1 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 316.2 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 282.2 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 152.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 275.0 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 195.8 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 169.3 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 275.0 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 228.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 56.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 55.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 110.0 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 282.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 275.0 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 330.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 282.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 282.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 228.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 275.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 275.0 |
InAs (mp-20305) | <1 1 0> | <1 -1 1> | 108.6 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 282.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 -1> | 210.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 228.0 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 282.2 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 282.2 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 225.7 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 237.2 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 220.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 112.2 |
Te2W (mp-22693) | <1 1 1> | <1 0 -1> | 237.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 237.2 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 336.6 |
TePb (mp-19717) | <1 1 0> | <1 1 1> | 246.9 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 261.1 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 220.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 156.1 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 282.2 |
BN (mp-984) | <1 1 1> | <1 0 0> | 275.0 |
BN (mp-984) | <1 0 0> | <1 0 0> | 330.0 |
BN (mp-984) | <1 0 1> | <1 -1 -1> | 264.8 |
BN (mp-984) | <1 1 0> | <1 0 0> | 165.0 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 220.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 225.7 |
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) |
|||||
---|---|---|---|---|---|
0.00566 | -0.04596 | -0.02939 | 0.03431 | -0.00262 | 0.00000 |
-0.00921 | -0.03172 | -0.05920 | 0.01978 | 0.00929 | -0.00684 |
-0.01122 | 0.10071 | 0.03016 | -0.03559 | 0.00406 | -0.01158 |
Piezoelectric Modulus ‖eij‖max0.13950 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
0.00000 |
-2.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.17 | -0.01 | -0.05 |
-0.01 | 2.24 | -0.06 |
-0.05 | -0.06 | 2.23 |
Dielectric Tensor εij (total) |
||
---|---|---|
5.59 | 0.04 | -0.15 |
0.04 | 7.90 | -0.44 |
-0.15 | -0.44 | 5.63 |
Polycrystalline dielectric constant
εpoly∞
2.21
|
Polycrystalline dielectric constant
εpoly
6.37
|
Refractive Index n1.49 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
PH3O4 (mp-626464) | 0.7341 | 0.023 | 3 |
Rb10Si6O17 (mp-556390) | 0.7435 | 0.001 | 3 |
RbH3(SO4)2 (mp-733612) | 0.5962 | 0.000 | 4 |
BaPHO4 (mp-698163) | 0.5465 | 0.001 | 4 |
HSeNO4 (mp-696797) | 0.5044 | 1.026 | 4 |
RbHSeO4 (mp-696794) | 0.5428 | 0.000 | 4 |
SrPHO4 (mp-735022) | 0.5788 | 0.001 | 4 |
KPHO3F (mp-758619) | 0.4230 | 0.000 | 5 |
K4PH5Se3O16 (mp-695043) | 0.2479 | 0.000 | 5 |
K4LiH3(SO4)4 (mp-709186) | 0.4548 | 0.000 | 5 |
K4AsH5S3O16 (mp-557941) | 0.2546 | 0.000 | 5 |
K4PH5Se3O16 (mp-677734) | 0.2697 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv P H S O |
Final Energy/Atom-5.7293 eV |
Corrected Energy-179.3755 eV
-179.3755 eV = -166.1485 eV (uncorrected energy) - 13.2270 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)