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-2.121 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. |
Density2.70 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.818 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 MauguinP421m [113] |
HallP 4 2ab |
Point Group42m |
Crystal Systemtetragonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 0 0> | 322.1 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 325.4 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 260.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 132.3 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 276.1 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 325.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 184.1 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 195.2 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 260.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 325.4 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 325.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 322.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 325.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 322.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 230.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 65.1 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 260.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 132.3 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 230.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 130.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 132.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 132.3 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 276.1 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 260.3 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 322.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 138.1 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 230.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 46.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 230.1 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 260.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 46.0 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 230.1 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 184.1 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 195.2 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 230.1 |
Al (mp-134) | <1 0 0> | <1 1 0> | 65.1 |
Al (mp-134) | <1 1 0> | <1 0 0> | 46.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 325.4 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 184.1 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 138.1 |
TeO2 (mp-2125) | <1 1 0> | <1 1 0> | 195.2 |
BN (mp-984) | <0 0 1> | <1 0 0> | 230.1 |
BN (mp-984) | <1 0 1> | <1 1 0> | 260.3 |
Al (mp-134) | <1 1 1> | <1 0 0> | 230.1 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 0> | 130.2 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 322.1 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 138.1 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 322.1 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 276.1 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 322.1 |
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 | -0.00874 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.00874 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.76 | 0.00 | 0.00 |
0.00 | 3.30 | 0.00 |
0.00 | 0.00 | 3.30 |
Dielectric Tensor εij (total) |
||
---|---|---|
6.60 | 0.00 | 0.00 |
0.00 | 4.50 | 0.00 |
0.00 | 0.00 | 4.50 |
Polycrystalline dielectric constant
εpoly∞
3.46
|
Polycrystalline dielectric constant
εpoly
5.20
|
Refractive Index n1.86 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NbBr3O (mp-606393) | 0.1989 | 0.000 | 3 |
NbCl3O (mp-27815) | 0.4162 | 0.008 | 3 |
NbI3O (mp-546285) | 0.4127 | 0.000 | 3 |
W2NCl8 (mp-570568) | 0.5286 | 0.000 | 3 |
Co(ClO)2 (mp-1069855) | 0.5192 | 0.529 | 3 |
NaHCN2 (mp-634434) | 0.6823 | 0.035 | 4 |
LiH2IO (mp-643708) | 0.6299 | 0.003 | 4 |
Ta2Bi4Br7O2 (mp-554564) | 0.6399 | 0.002 | 4 |
WSNCl5 (mp-558716) | 0.6155 | 0.041 | 4 |
MnC5(O2F)2 (mp-566804) | 0.6681 | 0.732 | 4 |
VF4 (mp-765216) | 0.7179 | 0.156 | 2 |
H2RuC3(ClO2)2 (mp-758659) | 0.6838 | 0.052 | 5 |
MnPH2(CO)4 (mp-744458) | 0.7097 | 0.772 | 5 |
RbCdC3(SN)3 (mp-540654) | 0.7314 | 0.111 | 5 |
K3HRhC5N5O (mp-697108) | 0.7243 | 0.099 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv Cl O |
Final Energy/Atom-5.7428 eV |
Corrected Energy-124.9728 eV
Uncorrected energy = -114.8568 eV
Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV
Composition-based energy adjustment (-0.614 eV/atom x 12.0 atoms) = -7.3680 eV
Corrected energy = -124.9728 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)