Final Magnetic Moment0.001 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-0.063 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 |
Topological ClassificationSM*
|
SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|---|
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 0.002 | 84.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.003 | 289.8 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 0> | 0.003 | 219.4 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 0.003 | 182.8 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 1> | 0.006 | 262.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.010 | 289.8 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 0.011 | 256.6 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.013 | 358.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.013 | 358.8 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 0.015 | 144.9 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.023 | 289.8 |
SiC (mp-11714) | <1 0 1> | <1 1 0> | 0.024 | 292.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 0.025 | 219.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.028 | 84.4 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.030 | 289.8 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.036 | 169.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.036 | 169.1 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 1> | 0.038 | 224.5 |
C (mp-66) | <1 1 0> | <1 1 1> | 0.038 | 306.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.040 | 182.8 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 0.040 | 48.3 |
NaCl (mp-22862) | <1 1 1> | <1 0 0> | 0.044 | 168.9 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.044 | 168.9 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 0.044 | 219.4 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.051 | 84.4 |
Ga2O3 (mp-886) | <1 1 1> | <1 0 1> | 0.056 | 256.6 |
Ni (mp-23) | <1 0 0> | <1 0 1> | 0.058 | 256.6 |
Mg (mp-153) | <1 1 1> | <1 1 0> | 0.060 | 182.8 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 0.061 | 175.3 |
LiNbO3 (mp-3731) | <1 1 0> | <1 1 0> | 0.064 | 255.9 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.065 | 190.0 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 0.066 | 147.8 |
LiNbO3 (mp-3731) | <1 1 1> | <1 1 1> | 0.067 | 131.5 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 0.070 | 84.4 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.072 | 63.3 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.074 | 182.8 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.077 | 169.1 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.083 | 253.3 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.085 | 314.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 0.087 | 144.9 |
LiTaO3 (mp-3666) | <1 0 1> | <1 1 1> | 0.097 | 306.7 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.097 | 219.4 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | 0.100 | 232.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.102 | 190.0 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 0.102 | 241.5 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 0.104 | 63.3 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.104 | 232.2 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.105 | 175.3 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.105 | 232.2 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 0> | 0.107 | 316.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
110 | 63 | 66 | 0 | 0 | 0 |
63 | 110 | 66 | 0 | 0 | 0 |
66 | 66 | 143 | 0 | 0 | 0 |
0 | 0 | 0 | 36 | 0 | 0 |
0 | 0 | 0 | 0 | 36 | 0 |
0 | 0 | 0 | 0 | 0 | 23 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
15.1 | -6.2 | -4.1 | 0 | 0 | 0 |
-6.2 | 15.1 | -4.1 | 0 | 0 | 0 |
-4.1 | -4.1 | 10.7 | 0 | 0 | 0 |
0 | 0 | 0 | 27.5 | 0 | 0 |
0 | 0 | 0 | 0 | 27.5 | 0 |
0 | 0 | 0 | 0 | 0 | 42.6 |
Shear Modulus GV30 GPa |
Bulk Modulus KV84 GPa |
Shear Modulus GR29 GPa |
Bulk Modulus KR82 GPa |
Shear Modulus GVRH30 GPa |
Bulk Modulus KVRH83 GPa |
Elastic Anisotropy0.24 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
EuAl3Cu2 (mp-1025136) | 0.0110 | 0.000 | 3 |
UAl2Cu3 (mp-1025043) | 0.0119 | 0.226 | 3 |
NdAl3Ni2 (mp-7186) | 0.0604 | 0.000 | 3 |
DyGa2Cu3 (mp-568354) | 0.0429 | 0.019 | 3 |
LaNi2Rh3 (mp-1018742) | 0.0748 | 0.000 | 3 |
SrZn5 (mp-638) | 0.0001 | 0.007 | 2 |
BaAu5 (mp-30364) | 0.0501 | 0.000 | 2 |
HfBe5 (mp-2025) | 0.0217 | 0.000 | 2 |
BaAg5 (mp-1814) | 0.0703 | 0.000 | 2 |
ZrBe5 (mp-11283) | 0.0086 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Cu_pv |
Final Energy/Atom-3.7603 eV |
Corrected Energy-22.5616 eV
-22.5616 eV = -22.5616 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)