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-0.503 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.047 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. |
Density7.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiNi2 |
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.
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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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.001 | 171.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.002 | 171.6 |
C (mp-48) | <1 1 0> | <1 0 0> | 0.003 | 233.2 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.004 | 52.8 |
SiC (mp-11714) | <1 1 0> | <1 1 1> | 0.005 | 108.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 0.016 | 325.4 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.019 | 250.8 |
LaF3 (mp-905) | <1 0 1> | <0 0 1> | 0.025 | 211.2 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.028 | 52.8 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.028 | 171.6 |
Ga2O3 (mp-886) | <1 1 0> | <1 0 0> | 0.035 | 291.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.035 | 211.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 0.035 | 325.4 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 1> | 0.053 | 325.4 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 0> | 0.055 | 252.6 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.057 | 277.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 0.063 | 211.2 |
Si (mp-149) | <1 1 0> | <0 0 1> | 0.064 | 211.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 0.065 | 155.4 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 0> | 0.066 | 155.4 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 0.076 | 330.3 |
LiTaO3 (mp-3666) | <1 1 1> | <1 0 1> | 0.077 | 258.4 |
TeO2 (mp-2125) | <0 0 1> | <1 1 1> | 0.087 | 289.2 |
Ge (mp-32) | <1 1 0> | <1 1 1> | 0.090 | 325.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 0.094 | 237.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.095 | 213.7 |
Au (mp-81) | <1 1 0> | <0 0 1> | 0.099 | 198.0 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 0.103 | 330.3 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.103 | 92.4 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 0.106 | 155.4 |
CsI (mp-614603) | <1 1 0> | <0 0 1> | 0.110 | 264.0 |
ZnO (mp-2133) | <1 1 0> | <1 1 1> | 0.117 | 180.8 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 0.124 | 211.2 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 0.129 | 211.4 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.129 | 158.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 0.142 | 269.2 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 1> | 0.145 | 187.9 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 0.145 | 336.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.151 | 213.7 |
BN (mp-984) | <1 1 1> | <0 0 1> | 0.158 | 171.6 |
NaCl (mp-22862) | <1 1 0> | <1 1 1> | 0.158 | 325.4 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 0.159 | 233.2 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 0> | 0.166 | 269.2 |
C (mp-48) | <1 1 1> | <1 0 0> | 0.168 | 233.2 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 0.171 | 291.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 0.176 | 198.0 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 0.183 | 310.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 0.189 | 187.9 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 0.190 | 108.5 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.198 | 136.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
315 | 224 | 110 | 0 | 0 | 0 |
224 | 315 | 110 | 0 | 0 | 0 |
110 | 110 | 322 | 0 | 0 | 0 |
0 | 0 | 0 | 49 | 0 | 0 |
0 | 0 | 0 | 0 | 49 | 0 |
0 | 0 | 0 | 0 | 0 | 45 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.6 | -4.5 | -0.7 | 0 | 0 | 0 |
-4.5 | 6.6 | -0.7 | 0 | 0 | 0 |
-0.7 | -0.7 | 3.6 | 0 | 0 | 0 |
0 | 0 | 0 | 20.3 | 0 | 0 |
0 | 0 | 0 | 0 | 20.3 | 0 |
0 | 0 | 0 | 0 | 0 | 22.1 |
Shear Modulus GV63 GPa |
Bulk Modulus KV204 GPa |
Shear Modulus GR54 GPa |
Bulk Modulus KR201 GPa |
Shear Modulus GVRH58 GPa |
Bulk Modulus KVRH203 GPa |
Elastic Anisotropy0.84 |
Poisson's Ratio0.37 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnGaPt (mp-569151) | 0.0028 | 0.374 | 3 |
CoNiSb (mp-1025009) | 0.0436 | 0.216 | 3 |
MnCoSi (mp-10365) | 0.0056 | 0.404 | 3 |
LiSnAu (mp-11977) | 0.0947 | 0.001 | 3 |
MnCoGe (mp-20565) | 0.1068 | 0.245 | 3 |
Ni2Ge (mp-1594) | 0.0263 | 0.029 | 2 |
Mg2Ge (mp-1018794) | 0.0754 | 0.153 | 2 |
CeCd2 (mp-866189) | 0.0396 | 0.000 | 2 |
ZrTi2 (mp-1008568) | 0.0315 | 0.032 | 2 |
NaHg2 (mp-11466) | 0.0746 | 0.000 | 2 |
Ti (mp-72) | 0.2338 | 0.000 | 1 |
Li (mp-1063005) | 0.5417 | 0.019 | 1 |
Hf (mp-1009460) | 0.2445 | 0.045 | 1 |
Hg (mp-10861) | 0.5162 | 0.003 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si Ni_pv |
Final Energy/Atom-6.1638 eV |
Corrected Energy-36.9830 eV
-36.9830 eV = -36.9830 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)