Final Magnetic Moment0.226 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-0.133 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.275 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. |
Density7.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNd + NdPd |
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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 103.3 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 221.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 144.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 268.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 165.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 283.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 206.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 309.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 250.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 41.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 227.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 351.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 309.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 144.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 103.3 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 250.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 250.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 41.3 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 283.2 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 216.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 351.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 268.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 250.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 212.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 221.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 250.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 185.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 165.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 82.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 270.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 200.2 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 212.4 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 295.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 206.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 300.3 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 289.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 82.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 103.3 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 141.6 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 330.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 41.3 |
TePb (mp-19717) | <1 1 0> | <1 1 1> | 295.0 |
TePb (mp-19717) | <1 1 1> | <1 0 1> | 216.6 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 141.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 82.6 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 324.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 103.3 |
Bi2Te3 (mp-34202) | <1 0 0> | <0 0 1> | 144.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 62.0 |
BN (mp-984) | <1 1 1> | <0 0 1> | 268.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
-87 | 198 | 32 | 0 | 0 | 0 |
198 | -87 | 32 | 0 | 0 | 0 |
32 | 32 | 44 | 0 | 0 | 0 |
0 | 0 | 0 | 4 | 0 | 0 |
0 | 0 | 0 | 0 | 4 | 0 |
0 | 0 | 0 | 0 | 0 | -3 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.1 | 9.6 | -11.4 | 0 | 0 | 0 |
9.6 | 6.1 | -11.4 | 0 | 0 | 0 |
-11.4 | -11.4 | 39.2 | 0 | 0 | 0 |
0 | 0 | 0 | 243 | 0 | 0 |
0 | 0 | 0 | 0 | 243 | 0 |
0 | 0 | 0 | 0 | 0 | -390.1 |
Shear Modulus GV-25 GPa |
Bulk Modulus KV44 GPa |
Shear Modulus GR27 GPa |
Bulk Modulus KR40 GPa |
Shear Modulus GVRH1 GPa |
Bulk Modulus KVRH42 GPa |
Elastic Anisotropy-9.45 |
Poisson's Ratio0.49 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 Pd |
Final Energy/Atom-5.0028 eV |
Corrected Energy-20.0112 eV
-20.0112 eV = -20.0112 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)