Final Magnetic Moment0.015 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-0.180 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. |
Density12.52 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*
|
SubclassificationES†
|
Crossing TypeLine
|
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] |
---|---|---|---|---|
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.003 | 128.5 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.006 | 255.2 |
C (mp-48) | <1 0 0> | <1 1 0> | 0.008 | 192.7 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.013 | 255.2 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.024 | 128.5 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.026 | 128.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.030 | 137.4 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.039 | 78.5 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 0.051 | 185.5 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.052 | 137.4 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 1> | 0.054 | 134.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.058 | 255.2 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.059 | 176.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.059 | 58.9 |
LiAlO2 (mp-3427) | <1 0 1> | <1 1 0> | 0.066 | 128.5 |
SrTiO3 (mp-4651) | <1 1 1> | <1 0 1> | 0.068 | 209.8 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 1> | 0.097 | 293.8 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 0.099 | 157.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.102 | 137.4 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 0.106 | 67.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.114 | 78.5 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.115 | 78.5 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 0> | 0.123 | 257.0 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.143 | 185.5 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 0.147 | 333.8 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.151 | 185.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 0.154 | 98.1 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.160 | 185.5 |
Au (mp-81) | <1 1 0> | <0 0 1> | 0.160 | 98.1 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 0.166 | 296.7 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.169 | 128.5 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 0.170 | 167.9 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.177 | 185.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.181 | 128.5 |
C (mp-48) | <1 1 1> | <0 0 1> | 0.199 | 235.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.201 | 58.9 |
Mg (mp-153) | <1 1 1> | <1 1 1> | 0.209 | 268.7 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.214 | 137.4 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.217 | 58.9 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.225 | 111.3 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 0.236 | 314.1 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.237 | 257.0 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.237 | 148.4 |
LiAlO2 (mp-3427) | <1 1 1> | <1 1 1> | 0.244 | 268.7 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.256 | 222.6 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 0.261 | 314.1 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.264 | 321.2 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.285 | 222.6 |
ZrO2 (mp-2858) | <1 0 1> | <1 1 0> | 0.285 | 128.5 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 0.289 | 257.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
350 | 167 | 157 | 0 | 0 | 1 |
167 | 349 | 157 | 0 | 0 | -0 |
157 | 157 | 397 | 0 | 0 | -0 |
0 | 0 | 0 | 85 | 0 | 0 |
0 | 0 | 0 | 0 | 85 | 0 |
1 | -0 | -0 | 0 | 0 | 92 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4 | -1.5 | -1 | 0 | 0 | 0 |
-1.5 | 4 | -1 | 0 | 0 | 0 |
-1 | -1 | 3.3 | 0 | 0 | 0 |
0 | 0 | 0 | 11.8 | 0 | 0 |
0 | 0 | 0 | 0 | 11.8 | 0 |
0 | 0 | 0 | 0 | 0 | 10.9 |
Shear Modulus GV93 GPa |
Bulk Modulus KV229 GPa |
Shear Modulus GR92 GPa |
Bulk Modulus KR228 GPa |
Shear Modulus GVRH93 GPa |
Bulk Modulus KVRH228 GPa |
Elastic Anisotropy0.06 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NdMgNi4 (mp-11194) | 0.1814 | 0.000 | 3 |
Zr2Fe3Ge (mp-21040) | 0.1154 | 0.113 | 3 |
Zr2Fe3Si (mp-16336) | 0.1440 | 0.099 | 3 |
CeCdNi4 (mp-12006) | 0.1899 | 0.000 | 3 |
TbNi4Au (mp-1077552) | 0.1898 | 0.000 | 3 |
ZrAl2 (mp-2772) | 0.0602 | 0.000 | 2 |
NbFe2 (mp-937052) | 0.0120 | 0.022 | 2 |
ZrRu2 (mp-569979) | 0.0510 | 0.057 | 2 |
TiFe2 (mp-567860) | 0.0539 | 0.061 | 2 |
Fe2Mo (mp-1095682) | 0.0608 | 0.040 | 2 |
Co (mp-1072089) | 0.1901 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ta_pv Fe_pv |
Final Energy/Atom-9.7786 eV |
Corrected Energy-117.3434 eV
-117.3434 eV = -117.3434 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)