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-0.237 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.226 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. |
Density1.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBeCN2 + C |
Band Gap5.944 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 MauguinP42nm [102] |
HallP 4n 2n |
Point Group4mm |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 201.5 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 143.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 122.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 86.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 172.7 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 199.6 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 81.5 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 285.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 28.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 40.7 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 49.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 259.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 162.9 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 199.6 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 349.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 86.3 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 249.5 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 122.2 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 325.9 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 149.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 81.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 325.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 143.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 162.9 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 249.5 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 122.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 122.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 86.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 162.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 259.0 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 162.9 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 199.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 259.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 143.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 244.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 199.6 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 199.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 345.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 143.9 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 199.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 201.5 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 162.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 259.0 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 316.6 |
TePb (mp-19717) | <1 0 0> | <1 1 1> | 349.3 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 122.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 162.9 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 162.9 |
Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 162.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 143.9 |
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) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.00391 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.00391 | 0.00000 | 0.00000 |
-0.00755 | -0.00755 | -0.03471 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.03632 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.41 | 0.00 | 0.00 |
0.00 | 2.41 | 0.00 |
0.00 | 0.00 | 2.41 |
Dielectric Tensor εij (total) |
||
---|---|---|
2.90 | 0.00 | 0.00 |
0.00 | 2.90 | 0.00 |
0.00 | 0.00 | 2.90 |
Polycrystalline dielectric constant
εpoly∞
2.41
|
Polycrystalline dielectric constant
εpoly
2.90
|
Refractive Index n1.55 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zn(CN)2 (mp-35751) | 0.2399 | 0.254 | 3 |
Cd(CN)2 (mp-4077) | 0.3253 | 0.280 | 3 |
Zn(CN)2 (mp-5245) | 0.1986 | 0.255 | 3 |
Mg(CN)2 (mp-36940) | 0.2616 | 0.380 | 3 |
Mg2ZnN2 (mp-1029265) | 0.1354 | 1.954 | 3 |
LiB(CN)4 (mp-13590) | 0.2321 | 0.336 | 4 |
NaB(CN)4 (mp-571433) | 0.4205 | 0.371 | 4 |
CuB(CN)4 (mp-13589) | 0.1745 | 0.351 | 4 |
LiCo(CO)4 (mp-18939) | 0.1263 | 0.407 | 4 |
AgB(CN)4 (mp-10413) | 0.3358 | 0.429 | 4 |
SiO2 (mp-7087) | 0.5086 | 0.012 | 2 |
CrN2 (mp-1014373) | 0.5219 | 0.342 | 2 |
CrN2 (mp-1015780) | 0.5212 | 0.340 | 2 |
CeSe2 (mp-1080249) | 0.5220 | 0.528 | 2 |
CrN2 (mp-1097738) | 0.5112 | 0.339 | 2 |
ZnCdC4(SeN)4 (mp-542942) | 0.7177 | 0.233 | 5 |
CoHgC4(SeN)4 (mp-12422) | 0.6918 | 0.286 | 5 |
C (mp-1095534) | 0.5457 | 1.121 | 1 |
C (mp-1095633) | 0.7020 | 0.997 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Be_sv C N |
Final Energy/Atom-7.8567 eV |
Corrected Energy-80.0110 eV
Uncorrected energy = -78.5670 eV
Composition-based energy adjustment (-0.361 eV/atom x 4.0 atoms) = -1.4440 eV
Corrected energy = -80.0110 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)