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-0.148 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.343 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. |
Density1.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAl2(CN2)3 + C |
Band Gap5.084 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 |
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%)
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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) | <0 0 1> | <1 0 0> | 344.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 344.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 191.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 306.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 306.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 270.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 344.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 270.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 114.8 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 331.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 114.8 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 114.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 306.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 306.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 153.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 216.2 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 114.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 270.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 270.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 331.1 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 114.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 324.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 270.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 216.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 331.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 270.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 267.9 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 191.3 |
BN (mp-984) | <1 1 0> | <1 0 0> | 191.3 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 153.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 216.2 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 264.9 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 114.8 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 191.3 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 270.6 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 114.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 54.0 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 191.3 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 216.2 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 270.6 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 216.2 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 162.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 216.2 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 153.1 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 108.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 267.9 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 76.5 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 153.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 324.7 |
C (mp-66) | <1 0 0> | <0 0 1> | 216.2 |
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 | 0.00696 | 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‖max0.00696 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.22 | 0.00 | 0.00 |
0.00 | 2.21 | 0.00 |
0.00 | 0.00 | 2.21 |
Dielectric Tensor εij (total) |
||
---|---|---|
3.13 | 0.00 | 0.00 |
0.00 | 3.12 | 0.00 |
0.00 | 0.00 | 3.12 |
Polycrystalline dielectric constant
εpoly∞
2.21
|
Polycrystalline dielectric constant
εpoly
3.13
|
Refractive Index n1.49 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
WO2F (mp-765195) | 0.5657 | 0.011 | 3 |
CaSnF6 (mp-8224) | 0.5706 | 0.000 | 3 |
CaZrF6 (mp-1025456) | 0.5651 | 0.000 | 3 |
CaPbF6 (mp-20463) | 0.5659 | 0.000 | 3 |
LiVF6 (mp-765966) | 0.5708 | 0.000 | 3 |
CoAg3(CN)6 (mp-6573) | 0.5267 | 0.236 | 4 |
ErCo(CN)6 (mp-6185) | 0.5738 | 0.034 | 4 |
CoH3(CN)6 (mp-570847) | 0.6724 | 0.358 | 4 |
CdPd(CN)6 (mp-606650) | 0.1480 | 0.368 | 4 |
FeAg3(CN)6 (mp-568663) | 0.6389 | 0.307 | 4 |
WO3 (mp-619461) | 0.5515 | 0.001 | 2 |
WO3 (mp-510417) | 0.5376 | 0.001 | 2 |
WO3 (mp-19342) | 0.5492 | 0.000 | 2 |
AlO3 (mp-35200) | 0.5600 | 0.549 | 2 |
WO3 (mp-19033) | 0.5657 | 0.001 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al C N |
Final Energy/Atom-8.0453 eV |
Corrected Energy-112.6337 eV
-112.6337 eV = -112.6337 eV (uncorrected energy)
|
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)