Final Magnetic Moment0.920 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-0.224 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. |
Density12.20 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] |
---|---|---|---|---|
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.001 | 20.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.002 | 260.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.003 | 240.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.012 | 190.1 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.012 | 131.7 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 0.013 | 180.2 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 1> | 0.014 | 343.8 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 0.024 | 171.9 |
GaTe (mp-542812) | <1 0 1> | <1 1 0> | 0.027 | 197.6 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.030 | 190.1 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 0.038 | 275.4 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 0> | 0.045 | 190.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.047 | 260.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.051 | 152.1 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.051 | 263.5 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.057 | 263.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.057 | 80.1 |
Al2O3 (mp-1143) | <1 0 1> | <1 0 0> | 0.060 | 266.2 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 0.060 | 68.8 |
MoSe2 (mp-1634) | <1 0 1> | <1 1 0> | 0.078 | 263.5 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.092 | 160.1 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 0.116 | 260.2 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 0.123 | 190.1 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.126 | 329.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 0.127 | 228.2 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.139 | 152.1 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.140 | 263.5 |
GaTe (mp-542812) | <0 0 1> | <0 0 1> | 0.140 | 300.3 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.141 | 180.2 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.143 | 180.2 |
Mg (mp-153) | <1 1 1> | <1 1 1> | 0.144 | 275.4 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 0.150 | 160.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 0.151 | 329.3 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 0.151 | 171.9 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.152 | 220.2 |
Au (mp-81) | <1 0 0> | <1 1 1> | 0.158 | 68.8 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 0.165 | 228.2 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 1> | 0.165 | 214.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.167 | 60.1 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.168 | 180.2 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 0.168 | 190.1 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 1> | 0.171 | 275.4 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 0.183 | 280.2 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 0.190 | 228.2 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.209 | 190.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.211 | 60.1 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.216 | 190.1 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 0.217 | 100.1 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 1> | 0.226 | 214.9 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 0.244 | 320.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
368 | 205 | 164 | 0 | 0 | 0 |
205 | 368 | 164 | 0 | 0 | 0 |
164 | 164 | 383 | 0 | 0 | 0 |
0 | 0 | 0 | 85 | 0 | 0 |
0 | 0 | 0 | 0 | 85 | 0 |
0 | 0 | 0 | 0 | 0 | 81 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.2 | -1.9 | -1 | 0 | 0 | 0 |
-1.9 | 4.2 | -1 | 0 | 0 | 0 |
-1 | -1 | 3.5 | 0 | 0 | 0 |
0 | 0 | 0 | 11.8 | 0 | 0 |
0 | 0 | 0 | 0 | 11.8 | 0 |
0 | 0 | 0 | 0 | 0 | 12.3 |
Shear Modulus GV89 GPa |
Bulk Modulus KV243 GPa |
Shear Modulus GR88 GPa |
Bulk Modulus KR242 GPa |
Shear Modulus GVRH88 GPa |
Bulk Modulus KVRH243 GPa |
Elastic Anisotropy0.08 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NdMgNi4 (mp-11194) | 0.1831 | 0.000 | 3 |
YbNi4Au (mp-1024977) | 0.1858 | 0.040 | 3 |
Zr2Fe3Ge (mp-21040) | 0.1023 | 0.113 | 3 |
Zr2Fe3Si (mp-16336) | 0.1369 | 0.099 | 3 |
GdInCu4 (mp-1077293) | 0.1858 | 0.000 | 3 |
ScMn2 (mp-2039) | 0.0237 | 0.000 | 2 |
HfRe2 (mp-1689) | 0.0343 | 0.000 | 2 |
Mn2Nb (mp-12659) | 0.0331 | 0.000 | 2 |
LuTc2 (mp-1095487) | 0.0368 | 0.000 | 2 |
TiMn2 (mp-1949) | 0.0258 | 0.000 | 2 |
Co (mp-1072089) | 0.1858 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ta_pv Mn_pv |
Final Energy/Atom-10.2842 eV |
Corrected Energy-123.4099 eV
-123.4099 eV = -123.4099 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)