Final Magnetic Moment0.000 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 / Atom-3.576 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.215 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. |
Density5.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNd2O3 |
Band Gap1.580 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 98.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 1> | 142.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 230.4 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 34.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 79.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 138.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 164.6 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 142.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 153.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 164.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 307.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 230.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 39.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 218.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 178.5 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 34.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 131.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 230.4 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 153.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 296.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 333.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 317.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 238.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 263.4 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 206.1 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 285.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 296.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 218.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 171.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 103.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 317.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 274.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 307.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 263.4 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 158.7 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 333.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 307.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 230.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 257.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 158.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 333.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 296.3 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 142.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 257.8 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 153.7 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 158.7 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 337.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 65.8 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 218.2 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 192.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
123 | 75 | 39 | 0 | 0 | 0 |
75 | 123 | 39 | 0 | 0 | 0 |
39 | 39 | 310 | 0 | 0 | 0 |
0 | 0 | 0 | 31 | 0 | 0 |
0 | 0 | 0 | 0 | 31 | 0 |
0 | 0 | 0 | 0 | 0 | 24 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
13.1 | -7.8 | -0.7 | 0 | 0 | 0 |
-7.8 | 13.1 | -0.7 | 0 | 0 | 0 |
-0.7 | -0.7 | 3.4 | 0 | 0 | 0 |
0 | 0 | 0 | 32.5 | 0 | 0 |
0 | 0 | 0 | 0 | 32.5 | 0 |
0 | 0 | 0 | 0 | 0 | 41.9 |
Shear Modulus GV44 GPa |
Bulk Modulus KV96 GPa |
Shear Modulus GR32 GPa |
Bulk Modulus KR88 GPa |
Shear Modulus GVRH38 GPa |
Bulk Modulus KVRH92 GPa |
Elastic Anisotropy2.04 |
Poisson's Ratio0.32 |
Explore more synthesis descriptions for materials of composition Nd2O3.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 O |
Final Energy/Atom-8.0303 eV |
Corrected Energy-42.2585 eV
-42.2585 eV = -40.1517 eV (uncorrected energy) - 2.1069 eV (MP Anion Correction)
|
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)