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-0.262 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density5.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGe3N4 |
Band Gap1.896 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 MauguinP63/m [176] |
Hall-P 6c |
Point Group6/m |
Crystal Systemhexagonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 171.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 228.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 75.8 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 215.8 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 218.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 176.8 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 249.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 143.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 328.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 57.1 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 349.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 171.3 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 215.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 202.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 252.5 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 151.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 227.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 176.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 227.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 328.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 57.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 202.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 227.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 328.3 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 176.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 328.3 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 227.3 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 306.2 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 306.2 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 187.3 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 202.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 328.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 126.3 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 262.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 143.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 151.5 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 215.8 |
Te2W (mp-22693) | <1 1 0> | <1 1 1> | 215.8 |
YVO4 (mp-19133) | <1 1 1> | <1 0 1> | 249.8 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 303.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 187.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 227.3 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 101.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 285.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 228.4 |
Te2W (mp-22693) | <0 1 1> | <1 1 1> | 287.7 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 101.0 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 306.2 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 228.4 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 303.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
283 | 143 | 83 | 0 | 0 | 0 |
143 | 283 | 83 | 0 | 0 | 0 |
83 | 83 | 392 | 0 | 0 | 0 |
0 | 0 | 0 | 66 | 0 | 0 |
0 | 0 | 0 | 0 | 66 | 0 |
0 | 0 | 0 | 0 | 0 | 70 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.8 | -2.3 | -0.5 | 0 | 0 | 0 |
-2.3 | 4.8 | -0.5 | 0 | 0 | 0 |
-0.5 | -0.5 | 2.8 | 0 | 0 | 0 |
0 | 0 | 0 | 15.1 | 0 | 0 |
0 | 0 | 0 | 0 | 15.1 | 0 |
0 | 0 | 0 | 0 | 0 | 14.2 |
Shear Modulus GV84 GPa |
Bulk Modulus KV175 GPa |
Shear Modulus GR76 GPa |
Bulk Modulus KR174 GPa |
Shear Modulus GVRH80 GPa |
Bulk Modulus KVRH175 GPa |
Elastic Anisotropy0.50 |
Poisson's Ratio0.30 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.12 | 0.00 | 0.00 |
-0.00 | 5.12 | 0.00 |
0.00 | 0.00 | 5.25 |
Dielectric Tensor εij (total) |
||
---|---|---|
10.32 | 0.00 | 0.00 |
-0.00 | 10.32 | 0.00 |
0.00 | 0.00 | 9.99 |
Polycrystalline dielectric constant
εpoly∞
5.16
|
Polycrystalline dielectric constant
εpoly
10.21
|
Refractive Index n2.27 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2CuF4 (mp-760122) | 0.1560 | 0.099 | 3 |
Ga3NO3 (mp-754929) | 0.1572 | 0.043 | 3 |
Be2GeO4 (mp-768285) | 0.1747 | 0.000 | 3 |
Be2SiO4 (mp-3347) | 0.1281 | 0.000 | 3 |
Be(PN2)2 (mp-1019545) | 0.1705 | 0.000 | 3 |
LiGaGeO4 (mp-8702) | 0.2870 | 0.000 | 4 |
LiAlVO4 (mp-770509) | 0.2778 | 0.061 | 4 |
LiAlVO4 (mp-770365) | 0.3083 | 0.066 | 4 |
LiZnAsO4 (mp-18048) | 0.3535 | 0.000 | 4 |
LiAlGeO4 (mp-16947) | 0.3154 | 0.015 | 4 |
Cr3N4 (mp-1014558) | 0.1600 | 0.170 | 2 |
Si3N4 (mp-988) | 0.0801 | 0.000 | 2 |
Si3N4 (mp-2245) | 0.2752 | 0.000 | 2 |
CN2 (mp-1077595) | 0.2763 | 0.691 | 2 |
C3N4 (mp-1985) | 0.1609 | 0.322 | 2 |
NdAl6Si30(N15O)3 (mp-532626) | 0.6638 | 0.067 | 5 |
Li4Al3Ge3IO12 (mp-557456) | 0.5974 | 0.000 | 5 |
Li4Al3Ge3BrO12 (mp-554733) | 0.6487 | 0.000 | 5 |
YAl6Si30(N15O)3 (mp-686618) | 0.6795 | 0.066 | 5 |
YAl6Si30(N15O)3 (mp-677140) | 0.6640 | 0.084 | 5 |
C (mp-568410) | 0.6044 | 0.507 | 1 |
C (mp-1008374) | 0.3491 | 0.437 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ge_d N |
Final Energy/Atom-6.7848 eV |
Corrected Energy-94.9874 eV
-94.9874 eV = -94.9874 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)