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 / Atom0.257 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.993 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. |
Density3.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBN + C |
Band Gap1.646 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 MauguinP4m2 [115] |
HallP 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.
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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] |
---|---|---|---|
C (mp-48) | <1 0 0> | <0 0 1> | 151.7 |
C (mp-48) | <1 0 1> | <1 1 1> | 134.0 |
C (mp-48) | <0 0 1> | <1 0 1> | 69.1 |
C (mp-48) | <1 1 0> | <1 0 0> | 160.5 |
C (mp-48) | <1 1 1> | <1 1 1> | 163.8 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 149.7 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 236.0 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 141.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 296.9 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 122.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 79.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 141.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 112.2 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 138.2 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 103.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 59.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 85.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 33.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 179.4 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 283.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 164.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 56.6 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 69.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 23.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 241.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 103.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 138.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 105.6 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 56.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 85.8 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 69.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 217.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 179.4 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 211.1 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 56.6 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 69.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 94.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 85.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 164.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 66.0 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 115.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 179.4 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 280.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 119.1 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 188.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 33.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 33.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 188.8 |
InP (mp-20351) | <1 0 0> | <1 1 1> | 104.3 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 103.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
864 | 23 | 121 | 0 | 0 | 0 |
23 | 864 | 121 | 0 | 0 | 0 |
121 | 121 | 872 | 0 | 0 | 0 |
0 | 0 | 0 | 418 | 0 | 0 |
0 | 0 | 0 | 0 | 418 | 0 |
0 | 0 | 0 | 0 | 0 | 374 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
1.2 | 0 | -0.2 | 0 | 0 | 0 |
0 | 1.2 | -0.2 | 0 | 0 | 0 |
-0.2 | -0.2 | 1.2 | 0 | 0 | 0 |
0 | 0 | 0 | 2.4 | 0 | 0 |
0 | 0 | 0 | 0 | 2.4 | 0 |
0 | 0 | 0 | 0 | 0 | 2.7 |
Shear Modulus GV398 GPa |
Bulk Modulus KV348 GPa |
Shear Modulus GR396 GPa |
Bulk Modulus KR347 GPa |
Shear Modulus GVRH397 GPa |
Bulk Modulus KVRH347 GPa |
Elastic Anisotropy0.03 |
Poisson's Ratio0.09 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.65775 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.65775 | 0.00000 | 0.00000 |
0.42070 | -0.42070 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.65775 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
6.25 | 0.00 | 0.00 |
0.00 | 6.25 | 0.00 |
0.00 | 0.00 | 6.44 |
Dielectric Tensor εij (total) |
||
---|---|---|
6.63 | 0.00 | 0.00 |
0.00 | 6.63 | 0.00 |
0.00 | 0.00 | 6.58 |
Polycrystalline dielectric constant
εpoly∞
6.31
|
Polycrystalline dielectric constant
εpoly
6.61
|
Refractive Index n2.51 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
FeCuS2 (mp-640073) | 0.0207 | 0.124 | 3 |
Zn3CrS4 (mp-1080726) | 0.0247 | 0.129 | 3 |
CdSnSb2 (mp-10063) | 0.0225 | 0.000 | 3 |
BeSiN2 (mp-15704) | 0.0219 | 0.001 | 3 |
AlCuSe2 (mp-8016) | 0.0231 | 0.000 | 3 |
FeCu2GeS4 (mp-917359) | 0.0296 | 0.037 | 4 |
CoCu2GeS4 (mp-6498) | 0.0263 | 0.055 | 4 |
CoCu2GeS4 (mp-560428) | 0.0335 | 0.055 | 4 |
FeCu2GeS4 (mp-22053) | 0.0222 | 0.037 | 4 |
FeCu2GeSe4 (mp-1087471) | 0.0697 | 0.037 | 4 |
CoO (mp-557513) | 0.0310 | 0.000 | 2 |
ZnNi (mp-567903) | 0.0310 | 1.083 | 2 |
CuS (mp-760381) | 0.0296 | 0.013 | 2 |
LiN (mp-1059612) | 0.0270 | 1.430 | 2 |
CoO (mp-24864) | 0.0310 | 0.000 | 2 |
Si (mp-149) | 0.0310 | 0.000 | 1 |
Sn (mp-117) | 0.0310 | 0.000 | 1 |
C (mp-66) | 0.0310 | 0.136 | 1 |
Ge (mp-32) | 0.0310 | 0.000 | 1 |
Se (mp-12771) | 0.0310 | 0.514 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: B C N |
Final Energy/Atom-8.0146 eV |
Corrected Energy-32.0586 eV
-32.0586 eV = -32.0586 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)