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-1.294 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. |
Density9.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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 ClassificationTI*
|
SubclassificationSEBR†
|
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] |
---|---|---|---|---|
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.002 | 151.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.006 | 221.1 |
GaTe (mp-542812) | <1 0 -1> | <1 0 0> | 0.014 | 227.9 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.021 | 151.3 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.031 | 186.2 |
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 0.031 | 227.9 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.032 | 34.9 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.037 | 314.2 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.037 | 221.1 |
WS2 (mp-224) | <1 1 0> | <0 0 1> | 0.042 | 314.2 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.049 | 244.3 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 0.060 | 141.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.061 | 104.7 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 0.065 | 174.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 0.072 | 314.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 0.076 | 174.5 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 0.076 | 314.2 |
LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 0.081 | 46.5 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 0.083 | 315.7 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.084 | 244.3 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.085 | 186.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.089 | 151.3 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 0.090 | 104.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.096 | 34.9 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.097 | 34.9 |
Al2O3 (mp-1143) | <1 0 1> | <1 0 1> | 0.113 | 329.3 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 0.121 | 244.3 |
Ge (mp-32) | <1 0 0> | <1 0 1> | 0.134 | 235.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.136 | 46.5 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 0.139 | 227.9 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 0.145 | 221.1 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.161 | 186.2 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.163 | 221.1 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.164 | 244.3 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 1 0> | 0.166 | 157.9 |
SrTiO3 (mp-4651) | <1 0 0> | <0 0 1> | 0.167 | 174.5 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 0.168 | 78.9 |
BN (mp-984) | <1 1 0> | <0 0 1> | 0.174 | 302.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 0.183 | 151.3 |
WSe2 (mp-1821) | <1 0 1> | <0 0 1> | 0.184 | 256.0 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 0.187 | 174.5 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 0.206 | 46.5 |
Au (mp-81) | <1 0 0> | <1 1 0> | 0.207 | 157.9 |
Au (mp-81) | <1 1 0> | <0 0 1> | 0.207 | 372.3 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.211 | 221.1 |
PbS (mp-21276) | <1 0 0> | <1 0 1> | 0.224 | 329.3 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 0.230 | 174.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 0.244 | 244.3 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 0.244 | 267.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 0.246 | 337.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
222 | 100 | 109 | 0 | 0 | 0 |
100 | 222 | 109 | 0 | 0 | 0 |
109 | 109 | 263 | 0 | 0 | 0 |
0 | 0 | 0 | 132 | 0 | 0 |
0 | 0 | 0 | 0 | 132 | 0 |
0 | 0 | 0 | 0 | 0 | 61 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.2 | -1.9 | -1.8 | 0 | 0 | 0 |
-1.9 | 6.2 | -1.8 | 0 | 0 | 0 |
-1.8 | -1.8 | 5.3 | 0 | 0 | 0 |
0 | 0 | 0 | 7.6 | 0 | 0 |
0 | 0 | 0 | 0 | 7.6 | 0 |
0 | 0 | 0 | 0 | 0 | 16.4 |
Shear Modulus GV91 GPa |
Bulk Modulus KV149 GPa |
Shear Modulus GR80 GPa |
Bulk Modulus KR148 GPa |
Shear Modulus GVRH86 GPa |
Bulk Modulus KVRH148 GPa |
Elastic Anisotropy0.70 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiTa3N4 (mp-39020) | 0.2667 | 0.000 | 3 |
LiNbO2 (mp-3924) | 0.2042 | 0.000 | 3 |
YbScO2 (mp-769119) | 0.1210 | 0.057 | 3 |
LiTiO2 (mp-755000) | 0.2022 | 0.054 | 3 |
MgTa2N3 (mp-39105) | 0.0911 | 0.000 | 3 |
Li24Mn7Cr5O36 (mp-770312) | 0.4517 | 0.022 | 4 |
Li24Mn7Cr5O36 (mp-770281) | 0.4485 | 0.024 | 4 |
Li24Ti11CrO36 (mp-779775) | 0.4479 | 0.010 | 4 |
Li4MnCrO6 (mp-770246) | 0.4515 | 0.000 | 4 |
Li4TiCrO6 (mp-769686) | 0.4506 | 0.061 | 4 |
TiP (mp-739) | 0.0438 | 0.000 | 2 |
HfAs (mp-9954) | 0.0378 | 0.000 | 2 |
ZrAs (mp-1682) | 0.0111 | 0.000 | 2 |
ZrP (mp-11345) | 0.0240 | 0.000 | 2 |
ScTe (mp-1079832) | 0.0649 | 0.021 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.4999 | 0.139 | 5 |
Na (mp-999501) | 0.4880 | 0.114 | 1 |
Sb (mp-632286) | 0.7194 | 0.059 | 1 |
Te (mp-570459) | 0.7172 | 0.044 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv P |
Final Energy/Atom-8.9789 eV |
Corrected Energy-71.8309 eV
-71.8309 eV = -71.8309 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)