Final Magnetic Moment1.445 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-0.279 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.065 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. |
Density9.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLaNi3Rh2 |
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 MauguinP6/mmm [191] |
Hall-P 6 2 |
Point Group6/mmm |
Crystal Systemhexagonal |
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 | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <1 0 0> | 21.3 |
C (mp-48) | <1 0 0> | <1 0 1> | 154.3 |
C (mp-48) | <1 0 1> | <1 1 0> | 221.7 |
C (mp-48) | <1 1 1> | <1 0 0> | 170.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 277.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 156.1 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 295.6 |
C (mp-48) | <1 1 0> | <1 0 0> | 64.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 200.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 66.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 149.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 64.0 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 216.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 133.8 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 246.9 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 332.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 156.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 110.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 22.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 85.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 245.2 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 147.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 156.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 200.7 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 110.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 66.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 295.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 172.6 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 277.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 111.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 110.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 66.9 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 295.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 246.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 213.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 89.2 |
InP (mp-20351) | <1 0 0> | <1 0 1> | 216.0 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 147.8 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 298.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 246.9 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 267.5 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 295.6 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 192.0 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 89.2 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 1> | 277.7 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 0> | 277.3 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 89.2 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 234.7 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 0> | 277.3 |
CdWO4 (mp-19387) | <1 1 1> | <1 1 1> | 258.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
189 | 105 | 112 | 0 | 0 | 0 |
105 | 188 | 112 | 0 | 0 | 0 |
112 | 112 | 291 | 0 | 0 | 0 |
0 | 0 | 0 | 60 | 0 | 0 |
0 | 0 | 0 | 0 | 60 | 0 |
0 | 0 | 0 | 0 | 0 | 42 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.4 | -3.6 | -1.9 | 0 | 0 | 0 |
-3.6 | 8.4 | -1.9 | 0 | 0 | 0 |
-1.9 | -1.9 | 4.9 | 0 | 0 | 0 |
0 | 0 | 0 | 16.8 | 0 | 0 |
0 | 0 | 0 | 0 | 16.7 | 0 |
0 | 0 | 0 | 0 | 0 | 24 |
Shear Modulus GV55 GPa |
Bulk Modulus KV147 GPa |
Shear Modulus GR52 GPa |
Bulk Modulus KR141 GPa |
Shear Modulus GVRH53 GPa |
Bulk Modulus KVRH144 GPa |
Elastic Anisotropy0.32 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CeZn3Cu2 (mp-7247) | 0.1233 | 0.000 | 3 |
CeGa3Pd2 (mp-3494) | 0.1789 | 0.000 | 3 |
HoCo3Cu2 (mp-1018723) | 0.0293 | 0.050 | 3 |
CeZn3Pd2 (mp-13118) | 0.0323 | 0.000 | 3 |
UGa3Pd2 (mp-20899) | 0.1508 | 0.042 | 3 |
EuAu5 (mp-510098) | 0.0125 | 0.000 | 2 |
DyRh5 (mp-30620) | 0.0200 | 0.076 | 2 |
CePt5 (mp-542777) | 0.0188 | 0.000 | 2 |
TbRh5 (mp-11562) | 0.0251 | 0.070 | 2 |
ErRh5 (mp-1805) | 0.0129 | 0.088 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Ni_pv Rh_pv |
Final Energy/Atom-6.4467 eV |
Corrected Energy-38.6801 eV
-38.6801 eV = -38.6801 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)