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-2.080 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.054 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. |
Density2.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAlHO2 + H2O |
Band Gap4.808 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 0 0> | <1 -1 -1> | 142.6 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 229.8 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 -1> | 229.8 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 229.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 226.5 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 197.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 292.5 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 172.8 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 172.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 229.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 302.1 |
CeO2 (mp-20194) | <1 0 0> | <1 -1 -1> | 237.6 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 302.3 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 215.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 327.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 112.5 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 129.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 201.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 180.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 135.0 |
GaN (mp-804) | <1 1 0> | <0 1 -1> | 233.7 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 43.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 197.0 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 104.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 125.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 337.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 229.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 172.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 125.9 |
SiO2 (mp-6930) | <1 0 1> | <0 1 -1> | 103.9 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 241.9 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 164.2 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 227.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 112.5 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 215.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 229.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 125.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 270.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 164.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 86.4 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 129.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 327.2 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 302.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 125.9 |
CdS (mp-672) | <1 0 0> | <1 -1 -1> | 142.6 |
LiF (mp-1138) | <1 0 0> | <0 1 -1> | 233.7 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 86.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 75.5 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 225.0 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 50.3 |
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) |
|||||
---|---|---|---|---|---|
0.07123 | 0.28984 | -0.74624 | -0.19854 | 0.10998 | -0.12380 |
-0.02285 | -0.35616 | -0.12971 | 0.18227 | -0.04879 | 0.03547 |
0.02287 | 0.25794 | 0.65420 | -0.10074 | -0.04030 | 0.00471 |
Piezoelectric Modulus ‖eij‖max1.01336 C/m2 |
Crystallographic Direction vmax |
---|
-2.00000 |
1.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.48 | 0.00 | 0.01 |
0.00 | 2.61 | -0.02 |
0.01 | -0.02 | 2.62 |
Dielectric Tensor εij (total) |
||
---|---|---|
8.48 | -0.43 | -0.61 |
-0.43 | 5.47 | 0.11 |
-0.61 | 0.11 | 5.42 |
Polycrystalline dielectric constant
εpoly∞
2.57
|
Polycrystalline dielectric constant
εpoly
6.46
|
Refractive Index n1.60 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Al(HO)3 (mp-777738) | 0.2598 | 0.038 | 3 |
Al(HO)3 (mp-626587) | 0.2265 | 0.041 | 3 |
Al(HO)3 (mp-625762) | 0.2763 | 0.047 | 3 |
Al(HO)3 (mp-626414) | 0.2914 | 0.032 | 3 |
Al(HO)3 (mp-626496) | 0.2942 | 0.024 | 3 |
PH3NF5 (mp-722832) | 0.5591 | 0.000 | 4 |
TcSb(OF4)2 (mp-555059) | 0.5542 | 0.000 | 4 |
AsSe(ClF2)3 (mp-554706) | 0.5717 | 0.000 | 4 |
AsS(ClF2)3 (mp-556705) | 0.5554 | 0.000 | 4 |
SbS(BrF2)3 (mp-560639) | 0.5589 | 0.001 | 4 |
VF5 (mp-764959) | 0.6952 | 0.010 | 2 |
BiF5 (mvc-3518) | 0.6824 | 0.004 | 2 |
SbF4 (mp-556425) | 0.7314 | 0.000 | 2 |
VF5 (mp-765273) | 0.7032 | 0.007 | 2 |
VF5 (mp-765218) | 0.6914 | 0.013 | 2 |
LiAl2H6ClO6 (mp-643655) | 0.6698 | 0.000 | 5 |
SbCSCl2F9 (mp-557900) | 0.6700 | 0.036 | 5 |
FeCoH18(NCl)6 (mp-24447) | 0.6499 | 0.000 | 5 |
LiAl2H6BrO6 (mp-1097038) | 0.6641 | 0.000 | 5 |
CrCoH18(CN2)6 (mp-24376) | 0.6677 | 0.111 | 5 |
K3WC4N4OF (mp-651173) | 0.7243 | 0.255 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al H O |
Final Energy/Atom-5.8227 eV |
Corrected Energy-85.6401 eV
Uncorrected energy = -81.5181 eV
Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV
Corrected energy = -85.6401 eV
|
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)