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-2.057 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.076 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. |
Density2.30 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAlHO2 + H2O |
Band Gap4.606 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 MauguinPc [7] |
HallP 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%)
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <1 0 -1> | 251.5 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 251.5 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 201.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 251.5 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 204.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 236.0 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 283.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 141.6 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 50.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 330.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 141.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 283.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 330.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 330.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 236.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 141.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 330.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 330.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 201.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 283.2 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 197.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 330.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 201.2 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 204.5 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 204.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 272.7 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 201.2 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 296.8 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 236.0 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 141.6 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 283.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 283.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 94.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 141.6 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 204.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 141.6 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 251.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 47.2 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 -1> | 150.9 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 -1> | 150.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 283.2 |
MoS2 (mp-1434) | <0 0 1> | <1 0 -1> | 201.2 |
MoS2 (mp-1434) | <1 0 0> | <1 0 -1> | 201.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 330.4 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 201.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 141.6 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 68.2 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 136.3 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 283.2 |
CdTe (mp-406) | <1 1 0> | <1 0 -1> | 251.5 |
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) |
|||||
---|---|---|---|---|---|
-1.42566 | 0.19901 | 0.08694 | 0.00000 | 0.05166 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.02451 | 0.00000 | 0.05500 |
0.05337 | 0.03471 | -0.01777 | 0.00000 | 0.00198 | 0.00000 |
Piezoelectric Modulus ‖eij‖max1.44386 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.59 | 0.00 | -0.01 |
0.00 | 2.55 | 0.00 |
-0.01 | 0.00 | 2.55 |
Dielectric Tensor εij (total) |
||
---|---|---|
4.87 | 0.00 | 0.05 |
0.00 | 6.12 | 0.00 |
0.05 | 0.00 | 5.84 |
Polycrystalline dielectric constant
εpoly∞
2.56
|
Polycrystalline dielectric constant
εpoly
5.61
|
Refractive Index n1.60 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Al(HO)3 (mp-27540) | 0.5457 | 0.017 | 3 |
Al(HO)3 (mp-554002) | 0.5183 | 0.023 | 3 |
Fe4H14O13 (mp-626851) | 0.5569 | 0.087 | 3 |
Al(HO)3 (mp-626414) | 0.5585 | 0.032 | 3 |
Al(HO)3 (mp-626496) | 0.5292 | 0.024 | 3 |
Cs3Np(Cl2O)2 (mp-23636) | 0.6820 | 0.005 | 4 |
NbTlCl4O (mp-561523) | 0.7048 | 0.000 | 4 |
Ba2Tl(HO)7 (mp-757586) | 0.6214 | 0.000 | 4 |
YTe(WO4)2 (mvc-582) | 0.6615 | 0.239 | 4 |
MgSi(HO2)2 (mp-1078877) | 0.6729 | 0.152 | 4 |
VF5 (mp-764959) | 0.6854 | 0.010 | 2 |
VF5 (mp-765273) | 0.7029 | 0.007 | 2 |
VF5 (mp-765218) | 0.6799 | 0.013 | 2 |
Rb2PtC4(BrN2)2 (mp-571526) | 0.6914 | 0.219 | 5 |
K2PtC4(BrN2)2 (mp-568299) | 0.6488 | 0.225 | 5 |
K3ReC4(N2O)2 (mp-540813) | 0.5029 | 0.105 | 5 |
K2IrCBr5O (mp-648833) | 0.6715 | 0.206 | 5 |
K2PtC4(IN2)2 (mp-570105) | 0.6732 | 0.204 | 5 |
K3WC4N4OF (mp-651173) | 0.4554 | 0.255 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al H O |
Final Energy/Atom-5.8001 eV |
Corrected Energy-341.6605 eV
-341.6605 eV = -324.8056 eV (uncorrected energy) - 16.8550 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)