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 / Atom0.714 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.714 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. |
Density3.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToN2 + C |
Band Gap0.157 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 MauguinI4m2 [119] |
HallI 4 2 |
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%)
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] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 42.7 |
C (mp-48) | <1 0 0> | <1 0 0> | 59.2 |
C (mp-48) | <1 0 1> | <0 0 1> | 79.2 |
C (mp-48) | <1 1 0> | <0 0 1> | 231.6 |
C (mp-48) | <1 1 1> | <0 0 1> | 237.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 146.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 207.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 152.4 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 262.1 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 108.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 109.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 88.8 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 133.1 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 196.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 288.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 152.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 158.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 224.0 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 167.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 79.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 108.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 64.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 134.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 170.7 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 196.1 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 213.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 79.2 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 176.0 |
KCl (mp-23193) | <1 1 1> | <1 1 0> | 146.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 217.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 176.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 213.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 239.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 170.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 61.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 224.0 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 144.0 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 262.1 |
MoS2 (mp-1434) | <1 0 1> | <1 0 0> | 207.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 79.2 |
Al (mp-134) | <1 1 0> | <1 0 1> | 112.0 |
Al (mp-134) | <1 1 1> | <1 0 1> | 192.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 221.9 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 272.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 91.4 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 103.5 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 91.4 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 48.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 79.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
941 | 46 | 53 | 0 | 0 | 0 |
46 | 941 | 53 | 0 | 0 | 0 |
53 | 53 | 1548 | 0 | 0 | 0 |
0 | 0 | 0 | 213 | 0 | 0 |
0 | 0 | 0 | 0 | 213 | 0 |
0 | 0 | 0 | 0 | 0 | 138 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
1.1 | 0 | 0 | 0 | 0 | 0 |
0 | 1.1 | 0 | 0 | 0 | 0 |
0 | 0 | 0.6 | 0 | 0 | 0 |
0 | 0 | 0 | 4.7 | 0 | 0 |
0 | 0 | 0 | 0 | 4.7 | 0 |
0 | 0 | 0 | 0 | 0 | 7.2 |
Shear Modulus GV331 GPa |
Bulk Modulus KV415 GPa |
Shear Modulus GR244 GPa |
Bulk Modulus KR393 GPa |
Shear Modulus GVRH288 GPa |
Bulk Modulus KVRH404 GPa |
Elastic Anisotropy1.85 |
Poisson's Ratio0.21 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.86459 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.86459 | 0.00000 | 0.00000 |
-1.21147 | 1.21147 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max1.71327 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
6.05 | 0.00 | 0.00 |
0.00 | 6.05 | -0.00 |
0.00 | -0.00 | 6.49 |
Dielectric Tensor εij (total) |
||
---|---|---|
7.82 | 0.00 | 0.00 |
0.00 | 7.82 | -0.00 |
0.00 | -0.00 | 6.83 |
Polycrystalline dielectric constant
εpoly∞
6.19
|
Polycrystalline dielectric constant
εpoly
7.49
|
Refractive Index n2.49 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zn2GeO4 (mp-5909) | 0.3922 | 0.000 | 3 |
Be2GeO4 (mp-768285) | 0.4063 | 0.000 | 3 |
Be2SiO4 (mp-3347) | 0.4132 | 0.000 | 3 |
BC2N (mp-1078541) | 0.3819 | 0.638 | 3 |
Be(PN2)2 (mp-1019545) | 0.3964 | 0.000 | 3 |
LiCoSiO4 (mp-764945) | 0.4434 | 0.035 | 4 |
LiAlVO4 (mp-770509) | 0.4442 | 0.061 | 4 |
LiZnAsO4 (mp-18048) | 0.3996 | 0.000 | 4 |
LiGaSiO4 (mp-18147) | 0.4412 | 0.000 | 4 |
LiFeSiO4 (mp-762678) | 0.4442 | 0.006 | 4 |
Sm3S4 (mp-673636) | 0.2421 | 0.417 | 2 |
Cr3N4 (mp-1014347) | 0.2439 | 0.159 | 2 |
Si3N4 (mp-11607) | 0.2461 | 0.100 | 2 |
C3N4 (mp-2852) | 0.2581 | 0.489 | 2 |
Ge3N4 (mp-571281) | 0.2246 | 0.063 | 2 |
Be3Fe4Si3SeO12 (mp-704536) | 0.6688 | 0.152 | 5 |
Li4Ga3Si3IO12 (mp-557112) | 0.6372 | 0.000 | 5 |
Li4Al3Ge3IO12 (mp-557456) | 0.6058 | 0.000 | 5 |
Li4Al3Ge3BrO12 (mp-554733) | 0.6458 | 0.000 | 5 |
Li4Ga3Si3BrO12 (mp-556649) | 0.6651 | 0.000 | 5 |
C (mp-568410) | 0.7158 | 0.507 | 1 |
C (mp-1008374) | 0.3337 | 0.437 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: C N |
Final Energy/Atom-7.6629 eV |
Corrected Energy-22.9886 eV
-22.9886 eV = -22.9886 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)