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-1.473 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density1.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.494 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/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.001 | 196.8 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.004 | 136.7 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.006 | 38.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.006 | 21.9 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.006 | 38.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.009 | 77.5 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 0.011 | 80.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.011 | 71.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.015 | 71.1 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 1> | 0.029 | 161.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 0.034 | 240.5 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 0.053 | 261.6 |
SrTiO3 (mp-4651) | <1 1 1> | <1 0 0> | 0.057 | 135.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.060 | 193.6 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 1> | 0.063 | 161.0 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 0.063 | 174.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.064 | 167.7 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.066 | 169.5 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.070 | 167.7 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 0.072 | 174.3 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 1> | 0.073 | 201.2 |
CdWO4 (mp-19387) | <1 1 0> | <1 1 1> | 0.073 | 203.9 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 0.076 | 185.9 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 0 1> | 0.078 | 114.8 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.080 | 193.6 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.085 | 167.7 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.092 | 38.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 0.096 | 161.0 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.100 | 193.6 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.102 | 71.1 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 0.105 | 174.3 |
WSe2 (mp-1821) | <1 0 1> | <1 0 0> | 0.112 | 154.9 |
MoSe2 (mp-1634) | <1 1 0> | <1 1 0> | 0.112 | 268.3 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 0.113 | 154.9 |
MoSe2 (mp-1634) | <1 1 1> | <1 1 0> | 0.113 | 268.3 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 1> | 0.115 | 221.3 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.116 | 235.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.117 | 65.6 |
NaCl (mp-22862) | <1 1 0> | <1 0 1> | 0.118 | 181.1 |
WSe2 (mp-1821) | <1 1 0> | <1 1 0> | 0.120 | 268.3 |
WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 0.120 | 154.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 0.121 | 193.6 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 0> | 0.125 | 135.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.131 | 87.5 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.137 | 96.8 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.142 | 153.1 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.147 | 65.6 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.147 | 154.9 |
SiC (mp-11714) | <1 1 0> | <1 0 1> | 0.150 | 161.0 |
ZrO2 (mp-2858) | <0 0 1> | <1 1 0> | 0.154 | 167.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
734 | 164 | 1 | 0 | 0 | 0 |
164 | 734 | 1 | 0 | 0 | 0 |
1 | 1 | 5 | 0 | 0 | 0 |
0 | 0 | 0 | 2 | 0 | 0 |
0 | 0 | 0 | 0 | 2 | 0 |
0 | 0 | 0 | 0 | 0 | 285 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
1.4 | -0.3 | -0.2 | 0 | 0 | 0 |
-0.3 | 1.4 | -0.2 | 0 | 0 | 0 |
-0.2 | -0.2 | 205.5 | 0 | 0 | 0 |
0 | 0 | 0 | 485.2 | 0 | 0 |
0 | 0 | 0 | 0 | 485.2 | 0 |
0 | 0 | 0 | 0 | 0 | 3.5 |
Shear Modulus GV145 GPa |
Bulk Modulus KV201 GPa |
Shear Modulus GR4 GPa |
Bulk Modulus KR5 GPa |
Shear Modulus GVRH75 GPa |
Bulk Modulus KVRH103 GPa |
Elastic Anisotropy217.18 |
Poisson's Ratio0.21 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.27 | 0.00 | 0.00 |
0.00 | 4.27 | 0.00 |
0.00 | 0.00 | 2.18 |
Dielectric Tensor εij (total) |
||
---|---|---|
5.83 | 0.00 | 0.00 |
0.00 | 5.83 | 0.00 |
0.00 | 0.00 | 2.37 |
Polycrystalline dielectric constant
εpoly∞
3.58
|
Polycrystalline dielectric constant
εpoly
4.68
|
Refractive Index n1.89 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
B3C10N3 (mp-642462) | 0.2930 | 0.587 | 3 |
PdN (mp-999300) | 0.2058 | 1.174 | 2 |
CdS (mp-1021511) | 0.1271 | 0.252 | 2 |
GaN (mp-1007824) | 0.2633 | 0.354 | 2 |
BN (mp-685145) | 0.2337 | 0.007 | 2 |
PdN (mp-1067644) | 0.1958 | 1.172 | 2 |
C (mp-568286) | 0.3183 | 0.006 | 1 |
C (mp-632329) | 0.1434 | 0.012 | 1 |
C (mp-568363) | 0.3171 | 0.006 | 1 |
C (mp-568806) | 0.0152 | 0.010 | 1 |
C (mp-937760) | 0.2869 | 0.004 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: B N |
Final Energy/Atom-8.7888 eV |
Corrected Energy-35.8771 eV
Uncorrected energy = -35.1551 eV
Composition-based energy adjustment (-0.361 eV/atom x 2.0 atoms) = -0.7220 eV
Corrected energy = -35.8771 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)