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-0.220 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. |
Density6.75 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/mcm [193] |
Hall-P 6c 2 |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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] |
---|---|---|---|---|
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.000 | 60.8 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.001 | 182.4 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.001 | 182.4 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.003 | 182.4 |
YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 0.010 | 104.5 |
Ni (mp-23) | <1 0 0> | <1 1 1> | 0.010 | 209.0 |
Cu (mp-30) | <1 0 0> | <1 1 1> | 0.010 | 104.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.012 | 243.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 0.014 | 343.4 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 1> | 0.016 | 209.0 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.021 | 182.4 |
Ga2O3 (mp-886) | <1 1 0> | <1 0 0> | 0.023 | 147.2 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 0.026 | 294.4 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | 0.027 | 234.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.028 | 60.8 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 0.028 | 49.1 |
Au (mp-81) | <1 1 0> | <1 0 0> | 0.028 | 49.1 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.030 | 245.3 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.031 | 245.3 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 0.033 | 147.2 |
GaTe (mp-542812) | <0 0 1> | <0 0 1> | 0.040 | 304.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 0.046 | 209.0 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.047 | 60.8 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.049 | 60.8 |
BN (mp-984) | <1 1 1> | <1 0 0> | 0.058 | 343.4 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 0> | 0.071 | 169.9 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.072 | 60.8 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 0.073 | 254.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.078 | 243.2 |
GaTe (mp-542812) | <1 0 -1> | <0 0 1> | 0.082 | 304.0 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 0.082 | 169.9 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 1 1> | 0.083 | 104.5 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 0.084 | 294.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 0.084 | 182.4 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 0.091 | 182.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 0.100 | 196.2 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.100 | 245.3 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.110 | 245.3 |
TbScO3 (mp-31119) | <1 0 1> | <1 1 0> | 0.112 | 169.9 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.112 | 343.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.114 | 245.3 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 1> | 0.119 | 234.4 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 0.121 | 169.9 |
BN (mp-984) | <1 0 1> | <1 0 0> | 0.127 | 245.3 |
ZnO (mp-2133) | <1 1 1> | <1 0 1> | 0.132 | 156.2 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.136 | 245.3 |
C (mp-66) | <1 1 0> | <1 0 0> | 0.139 | 147.2 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 0 0> | 0.141 | 147.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.145 | 245.3 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 1> | 0.146 | 234.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
81 | 36 | 21 | 0 | 0 | 0 |
36 | 81 | 21 | 0 | 0 | 0 |
21 | 21 | 70 | 0 | 0 | 0 |
0 | 0 | 0 | 18 | 0 | 0 |
0 | 0 | 0 | 0 | 18 | 0 |
0 | 0 | 0 | 0 | 0 | 23 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
15.8 | -6.2 | -2.9 | 0 | 0 | 0 |
-6.2 | 15.8 | -2.9 | 0 | 0 | 0 |
-2.9 | -2.9 | 16.1 | 0 | 0 | 0 |
0 | 0 | 0 | 54.3 | 0 | 0 |
0 | 0 | 0 | 0 | 54.3 | 0 |
0 | 0 | 0 | 0 | 0 | 44 |
Shear Modulus GV22 GPa |
Bulk Modulus KV43 GPa |
Shear Modulus GR22 GPa |
Bulk Modulus KR43 GPa |
Shear Modulus GVRH22 GPa |
Bulk Modulus KVRH43 GPa |
Elastic Anisotropy0.17 |
Poisson's Ratio0.28 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Hg |
Final Energy/Atom-1.3323 eV |
Corrected Energy-21.3165 eV
-21.3165 eV = -21.3165 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)