Final Magnetic Moment0.006 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-0.930 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. |
Density6.55 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 MauguinP6m2 [187] |
HallP 6 2 |
Point Group6m2 |
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] |
---|---|---|---|---|
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.000 | 66.9 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.002 | 66.9 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.003 | 317.7 |
ZnO (mp-2133) | <1 1 0> | <1 1 1> | 0.003 | 121.2 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 0.004 | 189.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 0.005 | 275.9 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.007 | 66.9 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.007 | 66.9 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.012 | 66.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.018 | 117.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.020 | 267.6 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.021 | 267.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.029 | 50.2 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.030 | 133.8 |
LiTaO3 (mp-3666) | <1 1 1> | <1 1 0> | 0.031 | 257.3 |
SiC (mp-11714) | <1 1 1> | <1 0 0> | 0.035 | 275.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.037 | 200.7 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.038 | 66.9 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 0.050 | 233.5 |
TiO2 (mp-2657) | <0 0 1> | <1 1 1> | 0.051 | 323.1 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.051 | 66.9 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 0.051 | 161.5 |
ZnTe (mp-2176) | <1 1 0> | <1 1 1> | 0.054 | 161.5 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 0> | 0.055 | 63.7 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.063 | 66.9 |
TePb (mp-19717) | <1 1 0> | <1 1 1> | 0.064 | 121.2 |
C (mp-66) | <1 1 0> | <1 1 1> | 0.065 | 161.5 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 1> | 0.066 | 161.5 |
SiC (mp-8062) | <1 1 0> | <1 1 1> | 0.070 | 80.8 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 0.073 | 339.6 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.078 | 217.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.078 | 66.9 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.089 | 117.1 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.090 | 267.6 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 0.092 | 201.9 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | 0.094 | 233.5 |
ZnO (mp-2133) | <1 1 1> | <1 0 1> | 0.098 | 189.1 |
BN (mp-984) | <1 1 0> | <0 0 1> | 0.100 | 33.4 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 0 1> | 0.104 | 117.1 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 1> | 0.104 | 216.2 |
GaTe (mp-542812) | <1 0 1> | <1 0 1> | 0.104 | 297.2 |
MgF2 (mp-1249) | <1 1 0> | <1 0 1> | 0.109 | 81.1 |
CaCO3 (mp-3953) | <1 0 1> | <0 0 1> | 0.109 | 267.6 |
GaSe (mp-1943) | <1 1 1> | <1 0 0> | 0.110 | 233.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 0.111 | 233.5 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 0.113 | 189.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 0.115 | 334.4 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 0.115 | 161.5 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 0.118 | 275.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.121 | 117.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
106 | 62 | 31 | 0 | 0 | 0 |
62 | 106 | 31 | 0 | 0 | 0 |
31 | 31 | 83 | 0 | 0 | 0 |
0 | 0 | 0 | 23 | 0 | 0 |
0 | 0 | 0 | 0 | 23 | 0 |
0 | 0 | 0 | 0 | 0 | 22 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
14.6 | -7.8 | -2.5 | 0 | 0 | 0 |
-7.8 | 14.6 | -2.5 | 0 | 0 | 0 |
-2.5 | -2.5 | 13.8 | 0 | 0 | 0 |
0 | 0 | 0 | 44.1 | 0 | 0 |
0 | 0 | 0 | 0 | 44.1 | 0 |
0 | 0 | 0 | 0 | 0 | 44.8 |
Shear Modulus GV25 GPa |
Bulk Modulus KV60 GPa |
Shear Modulus GR24 GPa |
Bulk Modulus KR57 GPa |
Shear Modulus GVRH25 GPa |
Bulk Modulus KVRH59 GPa |
Elastic Anisotropy0.26 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
KHgAs (mp-7420) | 0.0382 | 0.000 | 3 |
HfNbB4 (mp-38818) | 0.0412 | 0.000 | 3 |
BaCuP (mp-16254) | 0.0280 | 0.000 | 3 |
BaZnGe (mp-11818) | 0.0306 | 0.000 | 3 |
SrAlGe (mp-13311) | 0.0070 | 0.000 | 3 |
AlB2 (mp-944) | 0.0423 | 0.010 | 2 |
SrGa2 (mp-182) | 0.0323 | 0.000 | 2 |
B2Mo (mp-960) | 0.0241 | 0.156 | 2 |
HfB2 (mp-1994) | 0.0241 | 0.000 | 2 |
ZrB2 (mp-1472) | 0.0663 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv As Pd |
Final Energy/Atom-4.8498 eV |
Corrected Energy-14.5493 eV
-14.5493 eV = -14.5493 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)