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-1.419 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. |
Density1.40 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.750 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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.000 | 327.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 0.000 | 99.2 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 0.001 | 148.8 |
WSe2 (mp-1821) | <1 0 1> | <1 0 1> | 0.001 | 307.4 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 0.001 | 245.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.001 | 327.1 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 0.001 | 307.4 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 0.001 | 171.8 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 0.002 | 297.6 |
Au (mp-81) | <1 0 0> | <1 1 1> | 0.002 | 279.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.002 | 109.0 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.002 | 109.0 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.002 | 109.0 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 0.002 | 307.4 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.003 | 109.0 |
BN (mp-984) | <1 1 0> | <1 0 0> | 0.003 | 99.2 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.003 | 347.2 |
BN (mp-984) | <1 0 0> | <1 1 0> | 0.003 | 171.8 |
InP (mp-20351) | <1 0 0> | <1 1 1> | 0.003 | 279.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.003 | 36.3 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 0.003 | 279.8 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 0.003 | 198.4 |
Ga2O3 (mp-886) | <1 1 -1> | <1 0 1> | 0.004 | 245.9 |
TeO2 (mp-2125) | <0 1 0> | <1 1 1> | 0.004 | 279.8 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.004 | 148.8 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 0.004 | 123.0 |
GdScO3 (mp-5690) | <1 1 0> | <1 1 0> | 0.004 | 257.7 |
C (mp-66) | <1 0 0> | <1 1 0> | 0.004 | 257.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.004 | 109.0 |
Al (mp-134) | <1 0 0> | <1 0 1> | 0.004 | 245.9 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.005 | 254.4 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 0.005 | 254.4 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.005 | 248.0 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.005 | 248.0 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.005 | 254.4 |
TbScO3 (mp-31119) | <1 1 0> | <1 1 0> | 0.005 | 257.7 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 0.005 | 181.7 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 1> | 0.005 | 184.4 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.005 | 148.8 |
Fe2O3 (mp-24972) | <1 0 1> | <1 0 0> | 0.005 | 148.8 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.005 | 297.6 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 0.005 | 181.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 0.005 | 245.9 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.006 | 254.4 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 0.006 | 181.7 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 0.006 | 109.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.006 | 145.4 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.006 | 248.0 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 0.006 | 245.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 0.006 | 198.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
2 | 1 | 1 | 0 | 0 | 0 |
1 | 2 | 1 | 0 | 0 | 0 |
1 | 1 | 2 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 1 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
483.1 | -93.7 | -147.6 | 0 | 0 | 0 |
-93.7 | 483.1 | -147.6 | 0 | 0 | 0 |
-147.6 | -147.6 | 756.6 | 0 | 0 | 0 |
0 | 0 | 0 | 4838.7 | 0 | 0 |
0 | 0 | 0 | 0 | 4838.7 | 0 |
0 | 0 | 0 | 0 | 0 | 1153.6 |
Shear Modulus GV1 GPa |
Bulk Modulus KV1 GPa |
Shear Modulus GR0 GPa |
Bulk Modulus KR1 GPa |
Shear Modulus GVRH0 GPa |
Bulk Modulus KVRH1 GPa |
Elastic Anisotropy2.61 |
Poisson's Ratio0.31 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.17 | 0.00 | 0.00 |
0.00 | 2.17 | 0.00 |
0.00 | 0.00 | 1.76 |
Dielectric Tensor εij (total) |
||
---|---|---|
2.41 | 0.00 | 0.00 |
0.00 | 2.41 | 0.00 |
0.00 | 0.00 | 1.77 |
Polycrystalline dielectric constant
εpoly∞
2.03
|
Polycrystalline dielectric constant
εpoly
2.20
|
Refractive Index n1.43 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TlNO3 (mp-5915) | 0.5997 | 0.000 | 3 |
H2CO (mp-995206) | 0.3076 | 0.458 | 3 |
BH2N (mp-29475) | 0.5238 | 0.076 | 3 |
BNCl2 (mp-23045) | 0.5003 | 0.240 | 3 |
CN2O (mp-1078789) | 0.3358 | 1.780 | 3 |
H4CN2O (mp-976707) | 0.6475 | 0.023 | 4 |
H4CSN2 (mp-735023) | 0.6765 | 0.010 | 4 |
H4CSN2 (mp-634059) | 0.5497 | 0.054 | 4 |
KC(NO2)3 (mp-557565) | 0.5764 | 0.406 | 4 |
KC(NO2)2 (mp-555541) | 0.6799 | 0.457 | 4 |
BI3 (mp-23189) | 0.1152 | 0.000 | 2 |
BBr3 (mp-23225) | 0.0815 | 0.000 | 2 |
BCl2 (mp-23316) | 0.4103 | 0.116 | 2 |
BF3 (mp-27896) | 0.4904 | 0.000 | 2 |
NO (mp-1079684) | 0.3056 | 0.888 | 2 |
KCBr(NO2)2 (mp-558178) | 0.6982 | 0.474 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: B Cl |
Final Energy/Atom-4.0294 eV |
Corrected Energy-32.2350 eV
-32.2350 eV = -32.2350 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)