Final Magnetic Moment0.003 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom0.145 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.145 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. |
Density6.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNd + Zr |
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 |
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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 176.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 206.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 123.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 164.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 142.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 176.9 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 285.4 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 214.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 329.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 164.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 164.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 288.4 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 123.6 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 241.8 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 206.0 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 71.4 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 288.4 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 288.4 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 221.1 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 206.0 |
YVO4 (mp-19133) | <1 1 0> | <1 1 1> | 251.9 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 302.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 44.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 221.1 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 288.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 206.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 309.6 |
BN (mp-984) | <0 0 1> | <1 0 0> | 288.4 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 329.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 288.4 |
Al (mp-134) | <1 1 0> | <1 0 0> | 164.8 |
Al (mp-134) | <1 1 1> | <1 0 0> | 288.4 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 0> | 285.4 |
CdTe (mp-406) | <1 0 0> | <1 0 1> | 302.2 |
CdTe (mp-406) | <1 1 0> | <1 1 1> | 251.9 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 164.8 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 71.4 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 288.4 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 1> | 302.2 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 302.2 |
C (mp-66) | <1 1 0> | <1 0 1> | 181.3 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 142.7 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 329.6 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 164.8 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 309.6 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 44.2 |
PbS (mp-21276) | <1 1 0> | <1 0 1> | 302.2 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 176.9 |
InP (mp-20351) | <1 1 0> | <1 0 1> | 302.2 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 123.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
63 | 18 | 28 | 0 | 0 | 0 |
18 | 63 | 28 | 0 | 0 | 0 |
28 | 28 | 86 | 0 | 0 | 0 |
0 | 0 | 0 | 17 | 0 | 0 |
0 | 0 | 0 | 0 | 17 | 0 |
0 | 0 | 0 | 0 | 0 | 23 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
19 | -3.2 | -5 | 0 | 0 | 0 |
-3.2 | 19 | -5 | 0 | 0 | 0 |
-5 | -5 | 14.8 | 0 | 0 | 0 |
0 | 0 | 0 | 58.1 | 0 | 0 |
0 | 0 | 0 | 0 | 58.1 | 0 |
0 | 0 | 0 | 0 | 0 | 44.4 |
Shear Modulus GV21 GPa |
Bulk Modulus KV40 GPa |
Shear Modulus GR20 GPa |
Bulk Modulus KR38 GPa |
Shear Modulus GVRH20 GPa |
Bulk Modulus KVRH39 GPa |
Elastic Anisotropy0.18 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.2578 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.0967 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3242 | 0.193 | 4 |
Na3Cd (mp-983509) | 0.0238 | 0.000 | 2 |
Ba3Tb (mp-978919) | 0.0229 | 0.223 | 2 |
AgPb3 (mp-985702) | 0.0278 | 0.095 | 2 |
Rb3Ca (mp-974635) | 0.0251 | 0.185 | 2 |
Sr3Bi (mp-972249) | 0.0283 | 0.180 | 2 |
Pr (mp-1059256) | 0.1553 | 0.029 | 1 |
Rb (mp-975204) | 0.1605 | 0.012 | 1 |
Y (mp-1059189) | 0.1446 | 0.003 | 1 |
Sc (mp-67) | 0.1625 | 0.000 | 1 |
Ca (mp-1064227) | 0.1492 | 0.001 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 Zr_sv |
Final Energy/Atom-5.5677 eV |
Corrected Energy-44.5417 eV
-44.5417 eV = -44.5417 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)