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-0.347 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. |
Density5.88 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 MauguinP63cm [185] |
HallP 6c 2 |
Point Group6mm |
Crystal Systemhexagonal |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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] |
---|---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 0.001 | 163.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.015 | 163.2 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.016 | 261.7 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.018 | 217.6 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.020 | 130.9 |
GaTe (mp-542812) | <1 0 1> | <1 0 0> | 0.021 | 196.3 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 0.026 | 261.7 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.031 | 163.2 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 0> | 0.034 | 226.7 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.048 | 217.6 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.057 | 130.9 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.058 | 130.9 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 0.058 | 130.9 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 0> | 0.058 | 261.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 0.068 | 130.9 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 0.077 | 196.3 |
CsI (mp-614603) | <1 1 0> | <1 0 0> | 0.077 | 261.7 |
Au (mp-81) | <1 1 0> | <1 0 0> | 0.081 | 196.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 0.089 | 251.4 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 0.091 | 130.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.092 | 163.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.095 | 163.2 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 0.097 | 327.2 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 0.099 | 130.9 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.101 | 327.2 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 0.106 | 196.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 0.106 | 261.7 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 0.115 | 130.9 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 0.116 | 327.2 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 0.129 | 130.9 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.132 | 327.2 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.132 | 327.2 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 0.142 | 130.9 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.160 | 217.6 |
CaF2 (mp-2741) | <1 1 0> | <1 0 0> | 0.161 | 130.9 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 0.162 | 217.6 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 0.167 | 272.0 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 0.175 | 196.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 0.177 | 327.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 0.184 | 272.0 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 0.198 | 261.7 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.204 | 163.2 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.208 | 261.7 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 0.212 | 130.9 |
C (mp-48) | <1 0 0> | <1 0 0> | 0.212 | 196.3 |
TeO2 (mp-2125) | <0 1 1> | <1 1 0> | 0.217 | 226.7 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 0.228 | 326.4 |
C (mp-48) | <1 1 0> | <1 0 1> | 0.231 | 170.2 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 0.231 | 226.7 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 0.243 | 261.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
123 | 59 | 47 | 0 | 0 | 0 |
59 | 123 | 47 | 0 | 0 | 0 |
47 | 47 | 129 | 0 | 0 | 0 |
0 | 0 | 0 | 26 | 0 | 0 |
0 | 0 | 0 | 0 | 26 | 0 |
0 | 0 | 0 | 0 | 0 | 32 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11.2 | -4.4 | -2.4 | 0 | 0 | 0 |
-4.4 | 11.2 | -2.4 | 0 | 0 | 0 |
-2.4 | -2.4 | 9.6 | 0 | 0 | 0 |
0 | 0 | 0 | 39 | 0 | 0 |
0 | 0 | 0 | 0 | 39 | 0 |
0 | 0 | 0 | 0 | 0 | 31.2 |
Shear Modulus GV32 GPa |
Bulk Modulus KV76 GPa |
Shear Modulus GR30 GPa |
Bulk Modulus KR76 GPa |
Shear Modulus GVRH31 GPa |
Bulk Modulus KVRH76 GPa |
Elastic Anisotropy0.17 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ce2(SbPd3)3 (mp-18287) | 0.6308 | 0.002 | 3 |
LaInNi2 (mp-21207) | 0.6418 | 0.000 | 3 |
HoInCo2 (mp-1079173) | 0.6663 | 0.031 | 3 |
NdInNi2 (mp-1079595) | 0.6480 | 0.000 | 3 |
PrInNi2 (mp-1080775) | 0.6442 | 0.000 | 3 |
Cd3Au (mp-30370) | 0.1566 | 0.000 | 2 |
UF3 (mp-18299) | 0.2146 | 0.000 | 2 |
Mg3Pt (mp-18707) | 0.1824 | 0.000 | 2 |
Cs3As (mp-542220) | 0.1858 | 0.000 | 2 |
Mg3Rh (mp-542429) | 0.0833 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Ir |
Final Energy/Atom-3.7538 eV |
Corrected Energy-90.0920 eV
-90.0920 eV = -90.0920 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)