Final Magnetic Moment9.049 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFerri |
Formation Energy / Atom-0.122 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. |
Density8.61 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 |
sign indicates spin ↑ ↓
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] |
---|---|---|---|---|
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.001 | 262.1 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.006 | 262.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.006 | 151.3 |
Al2O3 (mp-1143) | <1 0 1> | <1 0 0> | 0.006 | 264.8 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 0.006 | 274.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.006 | 261.2 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 0.007 | 171.3 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 0> | 0.008 | 189.1 |
MoSe2 (mp-1634) | <1 0 1> | <1 1 0> | 0.009 | 262.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.010 | 80.4 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.020 | 20.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.020 | 261.2 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.025 | 160.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.025 | 241.1 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.025 | 327.6 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 0.036 | 189.1 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 0.039 | 180.8 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.047 | 180.8 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.048 | 180.8 |
GaTe (mp-542812) | <1 0 1> | <1 1 0> | 0.049 | 196.5 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 0.066 | 261.2 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.074 | 262.1 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.074 | 151.3 |
Mg (mp-153) | <1 1 1> | <1 1 1> | 0.076 | 274.1 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.083 | 131.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.083 | 60.3 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 0.086 | 171.3 |
GaTe (mp-542812) | <0 0 1> | <0 0 1> | 0.087 | 301.4 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 0.093 | 189.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.107 | 189.1 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 1> | 0.109 | 274.1 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.116 | 131.0 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 0.117 | 100.5 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.117 | 221.0 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.131 | 140.6 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 0.147 | 160.7 |
SiC (mp-11714) | <1 1 0> | <1 1 0> | 0.151 | 327.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.164 | 261.2 |
ZrO2 (mp-2858) | <1 1 1> | <1 1 1> | 0.168 | 205.6 |
TePb (mp-19717) | <1 1 1> | <1 0 1> | 0.189 | 299.8 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.192 | 261.2 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.199 | 189.1 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.208 | 131.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.213 | 60.3 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.214 | 180.8 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.219 | 261.2 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.224 | 180.8 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 0.226 | 281.3 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 1> | 0.228 | 214.1 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 0.229 | 68.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
301 | 131 | 131 | 0 | 0 | 0 |
131 | 301 | 131 | 0 | 0 | 0 |
131 | 131 | 378 | 0 | 0 | 0 |
0 | 0 | 0 | 79 | 0 | 0 |
0 | 0 | 0 | 0 | 79 | 0 |
0 | 0 | 0 | 0 | 0 | 85 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.4 | -1.5 | -1 | 0 | 0 | 0 |
-1.5 | 4.4 | -1 | 0 | 0 | 0 |
-1 | -1 | 3.3 | 0 | 0 | 0 |
0 | 0 | 0 | 12.7 | 0 | 0 |
0 | 0 | 0 | 0 | 12.7 | 0 |
0 | 0 | 0 | 0 | 0 | 11.8 |
Shear Modulus GV87 GPa |
Bulk Modulus KV197 GPa |
Shear Modulus GR86 GPa |
Bulk Modulus KR195 GPa |
Shear Modulus GVRH87 GPa |
Bulk Modulus KVRH196 GPa |
Elastic Anisotropy0.10 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Be2Re (mp-11275) | 0.0260 | 0.000 | 2 |
CsK2 (mp-30577) | 0.0369 | 0.000 | 2 |
HfFe2 (mp-956096) | 0.0383 | 0.013 | 2 |
ErMn2 (mp-11855) | 0.0417 | 0.087 | 2 |
TiFe2 (mp-2454) | 0.0561 | 0.000 | 2 |
Sc2Al3Ru (mp-10911) | 0.2246 | 0.000 | 3 |
Zr2Fe3Si (mp-16336) | 0.1332 | 0.000 | 3 |
U2Al3Os (mp-10900) | 0.2664 | 0.080 | 3 |
Zr2Fe3Ge (mp-21040) | 0.1638 | 0.000 | 3 |
Mn2Co3Ge (mp-22702) | 0.2678 | 0.128 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points21 |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv Fe_pv |
Final Energy/Atom-9.1350 eV |
Corrected Energy-109.6201 eV
-109.6201 eV = -109.6201 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)