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-0.752 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. |
Density5.26 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/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|---|
BN (mp-984) | <0 0 1> | <0 0 1> | 0.001 | 153.3 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 0.003 | 260.6 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.004 | 68.1 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.004 | 323.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.009 | 68.1 |
Te2Mo (mp-602) | <1 1 1> | <1 0 1> | 0.018 | 286.6 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 0.023 | 255.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.024 | 119.2 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.024 | 68.1 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.029 | 68.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.030 | 17.0 |
TiO2 (mp-2657) | <1 0 1> | <1 0 1> | 0.039 | 204.7 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.041 | 272.5 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 0.044 | 129.0 |
WSe2 (mp-1821) | <1 0 1> | <1 1 0> | 0.053 | 257.9 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.057 | 272.5 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 0> | 0.060 | 257.9 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 0.063 | 266.8 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 0.070 | 148.9 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.074 | 272.5 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.075 | 272.5 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.082 | 119.2 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.085 | 323.6 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 0.088 | 255.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.090 | 51.1 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.092 | 335.0 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.093 | 221.4 |
GaSb (mp-1156) | <1 1 0> | <1 0 1> | 0.093 | 163.7 |
PbSe (mp-2201) | <1 1 0> | <1 0 1> | 0.094 | 163.7 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 0.097 | 186.1 |
CdSe (mp-2691) | <1 1 0> | <1 0 1> | 0.097 | 163.7 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 0.101 | 255.4 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 0> | 0.103 | 257.9 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.104 | 260.6 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 0.105 | 322.4 |
MgO (mp-1265) | <1 0 0> | <1 1 0> | 0.105 | 322.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.117 | 51.1 |
Al2O3 (mp-1143) | <1 0 1> | <1 0 0> | 0.120 | 260.6 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.123 | 221.4 |
BN (mp-984) | <1 0 0> | <1 1 1> | 0.124 | 133.4 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.125 | 51.1 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.128 | 68.1 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 0.129 | 322.4 |
SiC (mp-8062) | <1 1 0> | <1 0 1> | 0.133 | 81.9 |
SiC (mp-11714) | <1 1 0> | <1 1 0> | 0.134 | 322.4 |
C (mp-66) | <1 1 0> | <1 0 1> | 0.140 | 163.7 |
BN (mp-984) | <1 1 1> | <1 0 0> | 0.141 | 335.0 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.143 | 68.1 |
CaCO3 (mp-3953) | <1 0 1> | <0 0 1> | 0.143 | 272.5 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 0.144 | 255.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
127 | 46 | 26 | 0 | 0 | 0 |
46 | 127 | 26 | 0 | 0 | 0 |
26 | 26 | 76 | 0 | 0 | 0 |
0 | 0 | 0 | 30 | 0 | 0 |
0 | 0 | 0 | 0 | 30 | 0 |
0 | 0 | 0 | 0 | 0 | 40 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.4 | -3 | -2.2 | 0 | 0 | 0 |
-3 | 9.4 | -2.2 | 0 | 0 | 0 |
-2.2 | -2.2 | 14.7 | 0 | 0 | 0 |
0 | 0 | 0 | 33.7 | 0 | 0 |
0 | 0 | 0 | 0 | 33.7 | 0 |
0 | 0 | 0 | 0 | 0 | 24.7 |
Shear Modulus GV35 GPa |
Bulk Modulus KV59 GPa |
Shear Modulus GR34 GPa |
Bulk Modulus KR53 GPa |
Shear Modulus GVRH35 GPa |
Bulk Modulus KVRH56 GPa |
Elastic Anisotropy0.29 |
Poisson's Ratio0.24 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LaNiSb (mp-9235) | 0.0001 | 0.000 | 3 |
CaCuAs (mp-4120) | 0.0109 | 0.000 | 3 |
SrZnPb (mp-1019280) | 0.0003 | 0.016 | 3 |
YPPt (mp-16304) | 0.0040 | 0.000 | 3 |
UCuGe (mp-11833) | 0.0104 | 0.188 | 3 |
ThAl2 (mp-669) | 0.0081 | 0.000 | 2 |
TmSi2 (mp-772) | 0.0081 | 0.074 | 2 |
UGa2 (mp-20632) | 0.0037 | 0.246 | 2 |
PuSi2 (mp-10186) | 0.0115 | 0.000 | 2 |
ErSi2 (mp-2145) | 0.0140 | 0.058 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Ag P |
Final Energy/Atom-4.0642 eV |
Corrected Energy-24.3851 eV
Uncorrected energy = -24.3851 eV
Corrected energy = -24.3851 eV
|
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)