Final Magnetic Moment0.308 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-0.343 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. |
Density6.97 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 MauguinP6/mmm [191] |
Hall-P 6 2 |
Point Group6/mmm |
Crystal Systemhexagonal |
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%)
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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] |
---|---|---|---|---|
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.005 | 21.4 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 0.007 | 192.4 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 0.007 | 17.4 |
Al (mp-134) | <1 1 0> | <1 0 0> | 0.016 | 69.5 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 0.016 | 295.2 |
Al (mp-134) | <1 0 0> | <1 1 1> | 0.020 | 147.6 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 0.024 | 191.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 0.026 | 138.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 0.029 | 192.8 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 0.032 | 295.2 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 0.034 | 295.2 |
C (mp-48) | <1 1 1> | <1 1 0> | 0.037 | 270.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 0.041 | 69.5 |
TiO2 (mp-390) | <1 1 1> | <1 1 0> | 0.042 | 270.7 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.046 | 85.5 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.046 | 85.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 0.047 | 138.9 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.047 | 85.5 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 0.048 | 156.3 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 0.049 | 191.0 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 0> | 0.051 | 156.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 0.052 | 147.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 0.053 | 173.6 |
TiO2 (mp-2657) | <1 1 0> | <1 0 1> | 0.056 | 137.7 |
ZrO2 (mp-2858) | <1 1 0> | <1 1 0> | 0.059 | 120.3 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 1> | 0.060 | 358.0 |
SiC (mp-11714) | <1 0 1> | <1 0 1> | 0.069 | 192.8 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 0.071 | 138.9 |
TeO2 (mp-2125) | <0 1 1> | <1 1 0> | 0.074 | 150.4 |
Ge (mp-32) | <1 0 0> | <1 1 1> | 0.081 | 295.2 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 0 0> | 0.081 | 191.0 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 0.082 | 147.6 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 0> | 0.083 | 104.2 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 1> | 0.086 | 192.8 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 0.088 | 295.2 |
Si (mp-149) | <1 0 0> | <1 1 1> | 0.088 | 147.6 |
MgF2 (mp-1249) | <1 0 1> | <1 1 0> | 0.089 | 210.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.096 | 85.5 |
Ge (mp-32) | <1 1 0> | <1 0 0> | 0.097 | 138.9 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 0.099 | 210.5 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.101 | 277.9 |
Fe3O4 (mp-19306) | <1 0 0> | <1 1 1> | 0.101 | 73.8 |
C (mp-48) | <1 0 0> | <1 0 0> | 0.102 | 156.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.103 | 85.5 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 0.106 | 156.3 |
TeO2 (mp-2125) | <1 1 0> | <1 1 1> | 0.107 | 295.2 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.110 | 21.4 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 0.110 | 329.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 0.111 | 329.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 0.116 | 191.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
117 | 36 | 34 | 0 | 0 | 0 |
36 | 117 | 34 | 0 | 0 | 0 |
34 | 34 | 72 | 0 | 0 | 0 |
0 | 0 | 0 | 27 | 0 | 0 |
0 | 0 | 0 | 0 | 27 | 0 |
0 | 0 | 0 | 0 | 0 | 40 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.4 | -2.1 | -3.9 | 0 | 0 | 0 |
-2.1 | 10.4 | -3.9 | 0 | 0 | 0 |
-3.9 | -3.9 | 17.5 | 0 | 0 | 0 |
0 | 0 | 0 | 36.6 | 0 | 0 |
0 | 0 | 0 | 0 | 36.6 | 0 |
0 | 0 | 0 | 0 | 0 | 24.8 |
Shear Modulus GV32 GPa |
Bulk Modulus KV57 GPa |
Shear Modulus GR31 GPa |
Bulk Modulus KR54 GPa |
Shear Modulus GVRH32 GPa |
Bulk Modulus KVRH56 GPa |
Elastic Anisotropy0.31 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaHgPb (mp-20879) | 0.2570 | 0.076 | 3 |
YbHgPb (mp-571493) | 0.1195 | 0.080 | 3 |
SmTlCd (mp-1019255) | 0.2861 | 0.002 | 3 |
CeTlCd (mp-1018668) | 0.1648 | 0.045 | 3 |
CeInCu (mp-1077348) | 0.2223 | 0.133 | 3 |
Na2S (mp-8374) | 0.0504 | 0.103 | 2 |
SrF2 (mp-1019258) | 0.0554 | 0.171 | 2 |
LaHg2 (mp-1063045) | 0.0559 | 0.000 | 2 |
LaCd2 (mp-1062371) | 0.0484 | 0.000 | 2 |
YbHg2 (mp-570749) | 0.0455 | 0.025 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Cd |
Final Energy/Atom-3.1025 eV |
Corrected Energy-9.3076 eV
-9.3076 eV = -9.3076 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)