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-0.686 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.384 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. |
Density5.27 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGaN + BN |
Band Gap3.477 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> | 96.6 |
C (mp-48) | <1 0 1> | <1 1 0> | 136.4 |
C (mp-48) | <1 1 1> | <1 0 0> | 132.6 |
C (mp-48) | <0 0 1> | <1 0 0> | 84.4 |
C (mp-48) | <1 1 0> | <1 1 0> | 34.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 161.0 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 272.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 32.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 40.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 217.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 120.7 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 130.5 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 136.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 192.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 29.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 72.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 48.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 159.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 144.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 246.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 136.4 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 170.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 188.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 128.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 40.2 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 130.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 201.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 43.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 136.4 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 170.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 16.1 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 72.4 |
InP (mp-20351) | <1 1 0> | <1 0 1> | 145.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 40.2 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 201.2 |
Te2W (mp-22693) | <1 1 0> | <1 0 1> | 217.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 275.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 136.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 161.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 64.4 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 217.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 32.2 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 156.7 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 119.4 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 156.7 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 322.0 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 0> | 120.6 |
CdWO4 (mp-19387) | <1 1 1> | <1 1 1> | 264.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 68.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 192.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
479 | 48 | 96 | 0 | 0 | 0 |
48 | 479 | 96 | 0 | 0 | 0 |
96 | 96 | 419 | 0 | 0 | 0 |
0 | 0 | 0 | 204 | 0 | 0 |
0 | 0 | 0 | 0 | 204 | 0 |
0 | 0 | 0 | 0 | 0 | 115 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.2 | -0.1 | -0.5 | 0 | 0 | 0 |
-0.1 | 2.2 | -0.5 | 0 | 0 | 0 |
-0.5 | -0.5 | 2.6 | 0 | 0 | 0 |
0 | 0 | 0 | 4.9 | 0 | 0 |
0 | 0 | 0 | 0 | 4.9 | 0 |
0 | 0 | 0 | 0 | 0 | 8.7 |
Shear Modulus GV181 GPa |
Bulk Modulus KV206 GPa |
Shear Modulus GR171 GPa |
Bulk Modulus KR206 GPa |
Shear Modulus GVRH176 GPa |
Bulk Modulus KVRH206 GPa |
Elastic Anisotropy0.28 |
Poisson's Ratio0.17 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.44163 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.44163 | 0.00000 | 0.00000 |
0.52302 | -0.52302 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.73966 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-0.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.36 | 0.00 | 0.00 |
0.00 | 5.36 | 0.00 |
0.00 | 0.00 | 5.71 |
Dielectric Tensor εij (total) |
||
---|---|---|
12.19 | 0.00 | 0.00 |
0.00 | 12.19 | 0.00 |
0.00 | 0.00 | 9.13 |
Polycrystalline dielectric constant
εpoly∞
5.48
|
Polycrystalline dielectric constant
εpoly
11.17
|
Refractive Index n2.34 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaZnSe2 (mp-1018089) | 0.2360 | 0.204 | 3 |
AlBN2 (mp-1008557) | 0.2458 | 0.385 | 3 |
LiCrN2 (mp-1029395) | 0.2692 | 0.000 | 3 |
BeSnAs2 (mp-1009084) | 0.2879 | 0.000 | 3 |
BeZnO2 (mp-550433) | 0.2560 | 0.049 | 3 |
Li2AlFeO4 (mp-770702) | 0.3699 | 0.104 | 4 |
Li3AlFeO5 (mp-770691) | 0.4091 | 0.069 | 4 |
Li2AlFeO4 (mp-770629) | 0.4315 | 0.027 | 4 |
Na2CdSnS4 (mp-561075) | 0.3577 | 0.000 | 4 |
Cu2SnHgTe4 (mp-1079012) | 0.4145 | 0.004 | 4 |
CdP2 (mp-913) | 0.3918 | 0.000 | 2 |
ZnP2 (mp-2782) | 0.3916 | 0.000 | 2 |
ZnP2 (mp-11025) | 0.3914 | 0.000 | 2 |
CdP2 (mp-402) | 0.3941 | 0.001 | 2 |
CdP2 (mp-12112) | 0.3922 | 0.000 | 2 |
Si (mp-1079297) | 0.4725 | 0.074 | 1 |
Si (mp-971661) | 0.4511 | 0.082 | 1 |
C (mp-1078845) | 0.4517 | 0.266 | 1 |
C (mp-1080826) | 0.4387 | 0.299 | 1 |
Si (mp-1095269) | 0.4560 | 0.096 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ga_d B N |
Final Energy/Atom-7.0894 eV |
Corrected Energy-28.3574 eV
-28.3574 eV = -28.3574 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)