Final Magnetic Moment10.595 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom0.039 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.039 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. |
Density7.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe + Nd |
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 |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 223.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 68.7 |
Fe2O3 (mp-24972) | <1 0 0> | <1 0 0> | 142.1 |
Fe2O3 (mp-24972) | <1 1 0> | <1 1 0> | 246.1 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 22.9 |
C (mp-48) | <0 0 1> | <0 0 1> | 68.7 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 316.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 167.9 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 297.8 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 297.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 160.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 68.7 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 175.8 |
Fe2O3 (mp-24972) | <1 1 1> | <1 1 1> | 125.9 |
Cu (mp-30) | <1 0 0> | <1 0 1> | 91.8 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 274.9 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 274.9 |
InP (mp-20351) | <1 0 0> | <1 0 1> | 214.2 |
SrTiO3 (mp-4651) | <0 0 1> | <1 1 0> | 281.3 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 1> | 125.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 206.1 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 22.9 |
PbS (mp-21276) | <1 0 0> | <1 0 1> | 214.2 |
SrTiO3 (mp-4651) | <1 1 1> | <1 1 0> | 70.3 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 1> | 214.2 |
Au (mp-81) | <1 1 1> | <0 0 1> | 91.6 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 274.9 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 160.3 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 203.0 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 125.9 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 153.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 162.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 214.2 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 1> | 209.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 324.8 |
SiC (mp-11714) | <1 1 1> | <1 0 0> | 162.4 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 0> | 304.5 |
TiO2 (mp-390) | <0 0 1> | <1 0 1> | 214.2 |
GaSe (mp-1943) | <1 0 0> | <1 0 1> | 275.5 |
MgO (mp-1265) | <1 0 0> | <1 0 1> | 214.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 160.3 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 91.6 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 274.9 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 160.3 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 324.8 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 160.3 |
LiTaO3 (mp-3666) | <1 1 1> | <1 1 1> | 125.9 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 274.9 |
ZnO (mp-2133) | <1 0 1> | <1 1 0> | 175.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 91.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
169 | 60 | 77 | 0 | 0 | -0 |
60 | 169 | 77 | 0 | 0 | 0 |
77 | 77 | 213 | 0 | 0 | 0 |
0 | 0 | 0 | 64 | -0 | 0 |
0 | 0 | 0 | -0 | 64 | 0 |
-0 | 0 | 0 | 0 | 0 | 54 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.5 | -1.7 | -2.1 | 0 | 0 | 0.1 |
-1.7 | 7.5 | -2.1 | 0 | 0 | -0.1 |
-2.1 | -2.1 | 6.2 | 0 | 0 | 0 |
0 | 0 | 0 | 15.6 | 0 | 0 |
0 | 0 | 0 | 0 | 15.6 | 0 |
0.1 | -0.1 | 0 | 0 | 0 | 18.5 |
Shear Modulus GV59 GPa |
Bulk Modulus KV109 GPa |
Shear Modulus GR58 GPa |
Bulk Modulus KR107 GPa |
Shear Modulus GVRH59 GPa |
Bulk Modulus KVRH108 GPa |
Elastic Anisotropy0.07 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CeAl3Ni2 (mp-20338) | 0.0075 | 0.000 | 3 |
ThAl3Ni2 (mp-30182) | 0.0033 | 0.000 | 3 |
LaMn2Ni3 (mp-1025065) | 0.0167 | 0.056 | 3 |
NdAl3Pd2 (mp-12734) | 0.0168 | 0.000 | 3 |
LaAl3Pd2 (mp-30815) | 0.0031 | 0.000 | 3 |
BaPt5 (mp-811) | 0.0403 | 0.000 | 2 |
BaAu5 (mp-30364) | 0.0381 | 0.000 | 2 |
BaAg5 (mp-1814) | 0.0179 | 0.000 | 2 |
RbAu5 (mp-1209) | 0.0444 | 0.000 | 2 |
YFe5 (mp-990985) | 0.0383 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 Fe_pv |
Final Energy/Atom-7.8134 eV |
Corrected Energy-46.8802 eV
Uncorrected energy = -46.8802 eV
Corrected energy = -46.8802 eV
|
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)