Final Magnetic Moment0.002 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-1.011 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. |
Density8.15 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 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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.000 | 304.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.000 | 304.5 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.001 | 304.5 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 0.002 | 352.3 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 0.002 | 156.6 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 0.005 | 195.7 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.005 | 64.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.011 | 112.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 0.016 | 336.5 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.026 | 208.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.031 | 208.3 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.050 | 208.3 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.051 | 112.2 |
ZrO2 (mp-2858) | <1 1 1> | <0 0 1> | 0.056 | 256.4 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.062 | 208.3 |
MgF2 (mp-1249) | <1 0 1> | <1 1 1> | 0.067 | 209.0 |
TiO2 (mp-390) | <1 1 0> | <1 0 1> | 0.073 | 211.5 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 0.081 | 160.3 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.081 | 256.4 |
BN (mp-984) | <1 1 1> | <1 0 1> | 0.084 | 169.2 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 0.092 | 320.5 |
InP (mp-20351) | <1 0 0> | <1 0 1> | 0.098 | 211.5 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 0.101 | 272.4 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 0.103 | 352.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 0.109 | 313.1 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 0.111 | 313.1 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | 0.111 | 203.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.117 | 144.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 0.119 | 156.6 |
C (mp-48) | <1 1 0> | <1 0 1> | 0.123 | 169.2 |
Mg (mp-153) | <1 0 1> | <1 1 1> | 0.124 | 209.0 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.126 | 128.2 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.127 | 208.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 0.129 | 338.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.138 | 208.3 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 0.138 | 117.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 0.140 | 192.3 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.141 | 208.3 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.144 | 208.3 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 0.147 | 274.0 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 1> | 0.147 | 139.3 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.154 | 16.0 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 0.154 | 135.6 |
Al (mp-134) | <1 0 0> | <1 0 1> | 0.163 | 338.4 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 1> | 0.164 | 211.5 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 1> | 0.168 | 338.4 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 0.181 | 192.3 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.188 | 176.3 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 0.194 | 209.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.200 | 208.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
147 | 91 | 34 | 0 | 0 | 0 |
91 | 147 | 34 | 0 | 0 | 0 |
34 | 34 | 87 | 0 | 0 | 0 |
0 | 0 | 0 | 26 | 0 | 0 |
0 | 0 | 0 | 0 | 26 | 0 |
0 | 0 | 0 | 0 | 0 | 28 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11.2 | -6.5 | -1.9 | 0 | 0 | 0 |
-6.5 | 11.2 | -1.9 | 0 | 0 | 0 |
-1.9 | -1.9 | 13 | 0 | 0 | 0 |
0 | 0 | 0 | 38.2 | 0 | 0 |
0 | 0 | 0 | 0 | 38.2 | 0 |
0 | 0 | 0 | 0 | 0 | 35.3 |
Shear Modulus GV31 GPa |
Bulk Modulus KV78 GPa |
Shear Modulus GR29 GPa |
Bulk Modulus KR67 GPa |
Shear Modulus GVRH30 GPa |
Bulk Modulus KVRH72 GPa |
Elastic Anisotropy0.51 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SrZnSi (mp-9556) | 0.0522 | 0.000 | 3 |
BaCuAs (mp-9898) | 0.0094 | 0.000 | 3 |
SrAsPd (mp-9743) | 0.0522 | 0.000 | 3 |
BaZnSn (mp-31148) | 0.0156 | 0.000 | 3 |
KTeAu (mp-3553) | 0.0070 | 0.000 | 3 |
NbB2 (mp-450) | 0.0547 | 0.000 | 2 |
TiB2 (mp-1145) | 0.0185 | 0.000 | 2 |
CaSi2 (mp-12892) | 0.0728 | 0.078 | 2 |
EuGa2 (mp-21168) | 0.0798 | 0.045 | 2 |
EuSi2 (mp-19862) | 0.0790 | 0.012 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv As Pt |
Final Energy/Atom-5.1511 eV |
Corrected Energy-30.9067 eV
-30.9067 eV = -30.9067 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)