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-1.378 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.095 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. |
Density3.45 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBN |
Band Gap5.363 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 MauguinP63mc [186] |
HallP 6c 2c |
Point Group6mm |
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.
Apply Gaussian smoothing:
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] |
---|---|---|---|---|
Au (mp-81) | <1 1 1> | <0 0 1> | 0.000 | 90.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.000 | 107.4 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.002 | 22.6 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 0.003 | 195.0 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.012 | 107.4 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 0.017 | 107.4 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.019 | 43.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.033 | 90.5 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 0.033 | 97.2 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 0.038 | 130.9 |
TbScO3 (mp-31119) | <1 1 0> | <1 1 1> | 0.046 | 254.0 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 0.050 | 271.4 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 0.052 | 118.8 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.055 | 108.0 |
PbS (mp-21276) | <1 1 1> | <1 1 0> | 0.056 | 187.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.059 | 67.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.065 | 86.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 0.070 | 254.0 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 1 1> | 0.089 | 156.3 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 0.097 | 207.2 |
WS2 (mp-224) | <1 0 0> | <1 0 1> | 0.097 | 182.8 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.101 | 67.9 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.103 | 67.9 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.103 | 54.0 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 0.106 | 86.4 |
ZrO2 (mp-2858) | <1 0 -1> | <1 1 1> | 0.110 | 214.9 |
CdWO4 (mp-19387) | <1 1 1> | <1 1 1> | 0.111 | 156.3 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.112 | 22.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.115 | 17.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.124 | 259.1 |
Al2O3 (mp-1143) | <1 0 1> | <1 1 0> | 0.126 | 130.9 |
GdScO3 (mp-5690) | <1 1 0> | <1 1 1> | 0.132 | 254.0 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.140 | 186.6 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 0.142 | 197.9 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 0.144 | 269.9 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.146 | 64.8 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 1> | 0.147 | 158.4 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 0.149 | 280.3 |
SiC (mp-11714) | <1 1 0> | <1 0 1> | 0.152 | 109.7 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.154 | 168.3 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.158 | 168.3 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.159 | 67.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.160 | 161.9 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 0.163 | 109.7 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 0.164 | 271.4 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.169 | 149.6 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 0.186 | 183.5 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.193 | 215.9 |
WS2 (mp-224) | <1 1 0> | <0 0 1> | 0.193 | 311.0 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 1> | 0.203 | 234.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
929 | 130 | 57 | 0 | 0 | 0 |
130 | 929 | 57 | 0 | 0 | 0 |
57 | 57 | 1013 | 0 | 0 | 0 |
0 | 0 | 0 | 329 | 0 | 0 |
0 | 0 | 0 | 0 | 329 | 0 |
0 | 0 | 0 | 0 | 0 | 400 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
1.1 | -0.2 | -0.1 | 0 | 0 | 0 |
-0.2 | 1.1 | -0.1 | 0 | 0 | 0 |
-0.1 | -0.1 | 1 | 0 | 0 | 0 |
0 | 0 | 0 | 3 | 0 | 0 |
0 | 0 | 0 | 0 | 3 | 0 |
0 | 0 | 0 | 0 | 0 | 2.5 |
Shear Modulus GV387 GPa |
Bulk Modulus KV373 GPa |
Shear Modulus GR380 GPa |
Bulk Modulus KR373 GPa |
Shear Modulus GVRH383 GPa |
Bulk Modulus KVRH373 GPa |
Elastic Anisotropy0.10 |
Poisson's Ratio0.12 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.39360 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.39359 | 0.00000 | 0.00000 |
0.40327 | 0.40327 | -1.09478 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max1.23442 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-1.00000 |
-0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.57 | 0.00 | 0.00 |
0.00 | 4.57 | 0.00 |
0.00 | 0.00 | 4.73 |
Dielectric Tensor εij (total) |
||
---|---|---|
6.71 | 0.00 | 0.00 |
0.00 | 6.71 | 0.00 |
0.00 | 0.00 | 7.28 |
Polycrystalline dielectric constant
εpoly∞
4.62
|
Polycrystalline dielectric constant
εpoly
6.90
|
Refractive Index n2.15 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BeSiN2 (mp-7913) | 0.0736 | 0.000 | 3 |
LiInSe2 (mp-20310) | 0.1007 | 0.001 | 3 |
ZnSnN2 (mp-1029469) | 0.0816 | 0.000 | 3 |
Zn2SbN3 (mp-1029334) | 0.1464 | 0.006 | 3 |
Cu3AsS4 (mp-3345) | 0.1612 | 0.000 | 3 |
CoCu2SiS4 (mp-556830) | 0.2824 | 0.065 | 4 |
Li2ZnSnS4 (mp-555186) | 0.1834 | 0.000 | 4 |
ZnCu2GeS4 (mp-6408) | 0.2761 | 0.000 | 4 |
CoCu2SiS4 (mp-11769) | 0.2786 | 0.065 | 4 |
ZnCu2SiTe4 (mp-1078498) | 0.2832 | 0.000 | 4 |
BAs (mp-984718) | 0.0162 | 0.090 | 2 |
GaSb (mp-1018059) | 0.0200 | 0.013 | 2 |
BP (mp-1008559) | 0.0001 | 0.011 | 2 |
InSb (mp-1007661) | 0.0127 | 0.017 | 2 |
SiGe (mp-978534) | 0.0195 | 0.041 | 2 |
Ge (mp-1007760) | 0.0215 | 0.022 | 1 |
Si (mp-165) | 0.0178 | 0.013 | 1 |
C (mp-611426) | 0.2074 | 0.146 | 1 |
C (mp-47) | 0.0169 | 0.162 | 1 |
Ge (mp-1091415) | 0.2230 | 0.014 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: B N |
Final Energy/Atom-8.6941 eV |
Corrected Energy-34.7765 eV
-34.7765 eV = -34.7765 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)