Final Magnetic Moment0.094 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.272 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. |
Density6.90 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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.001 | 128.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.004 | 252.8 |
C (mp-48) | <1 0 0> | <1 1 0> | 0.004 | 192.2 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.005 | 136.1 |
SrTiO3 (mp-4651) | <1 1 1> | <1 0 1> | 0.007 | 209.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.016 | 136.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.020 | 58.3 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 0.024 | 67.0 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.025 | 58.3 |
LiAlO2 (mp-3427) | <1 0 1> | <1 1 0> | 0.029 | 128.2 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.035 | 252.8 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.037 | 128.2 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.044 | 185.0 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 1> | 0.048 | 133.9 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 0.057 | 185.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 0.064 | 259.0 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.067 | 185.0 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.071 | 185.0 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.071 | 128.2 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 0.083 | 311.1 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 0.084 | 311.1 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.085 | 111.0 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.104 | 185.0 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.106 | 222.0 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 0.115 | 256.3 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.116 | 128.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.125 | 128.2 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.126 | 222.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 0.137 | 97.2 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.137 | 252.8 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 0.139 | 296.0 |
ZrO2 (mp-2858) | <1 0 1> | <1 1 0> | 0.143 | 128.2 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.144 | 252.8 |
C (mp-66) | <1 1 0> | <0 0 1> | 0.150 | 291.7 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 0> | 0.157 | 256.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.160 | 77.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 0.173 | 320.4 |
LiAlO2 (mp-3427) | <1 1 1> | <1 1 1> | 0.182 | 267.9 |
CaF2 (mp-2741) | <1 1 1> | <1 1 0> | 0.185 | 320.4 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.185 | 185.0 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 0> | 0.186 | 256.3 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.186 | 58.3 |
BN (mp-984) | <1 0 1> | <1 1 1> | 0.220 | 200.9 |
YAlO3 (mp-3792) | <0 0 1> | <1 1 0> | 0.220 | 256.3 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 0.228 | 77.8 |
YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | 0.228 | 311.1 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 0.238 | 167.2 |
Au (mp-81) | <1 1 0> | <0 0 1> | 0.239 | 97.2 |
Mg (mp-153) | <1 1 1> | <1 1 1> | 0.239 | 267.9 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.241 | 256.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
297 | 197 | 147 | 0 | 0 | 0 |
197 | 297 | 147 | 0 | 0 | 0 |
147 | 147 | 313 | 0 | 0 | 0 |
0 | 0 | 0 | 62 | 0 | 0 |
0 | 0 | 0 | 0 | 62 | 0 |
0 | 0 | 0 | 0 | 0 | 50 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.4 | -3.6 | -1.3 | 0 | 0 | 0 |
-3.6 | 6.4 | -1.3 | 0 | 0 | 0 |
-1.3 | -1.3 | 4.4 | 0 | 0 | 0 |
0 | 0 | 0 | 16.3 | 0 | 0 |
0 | 0 | 0 | 0 | 16.3 | 0 |
0 | 0 | 0 | 0 | 0 | 20 |
Shear Modulus GV62 GPa |
Bulk Modulus KV210 GPa |
Shear Modulus GR60 GPa |
Bulk Modulus KR210 GPa |
Shear Modulus GVRH61 GPa |
Bulk Modulus KVRH210 GPa |
Elastic Anisotropy0.23 |
Poisson's Ratio0.37 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NdMgNi4 (mp-11194) | 0.1939 | 0.000 | 3 |
YbNi4Au (mp-1024977) | 0.1961 | 0.040 | 3 |
Zr2Fe3Ge (mp-21040) | 0.1050 | 0.113 | 3 |
Zr2Fe3Si (mp-16336) | 0.1455 | 0.099 | 3 |
GdInCu4 (mp-1077293) | 0.1962 | 0.000 | 3 |
TaMn2 (mp-12678) | 0.0258 | 0.000 | 2 |
ScMn2 (mp-2039) | 0.0373 | 0.000 | 2 |
HfRe2 (mp-1689) | 0.0391 | 0.000 | 2 |
Mn2Nb (mp-12659) | 0.0337 | 0.000 | 2 |
ErTc2 (mp-1095604) | 0.0408 | 0.000 | 2 |
Co (mp-1072089) | 0.1961 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Mn_pv |
Final Energy/Atom-9.0112 eV |
Corrected Energy-108.1346 eV
-108.1346 eV = -108.1346 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)