Final Magnetic Moment4.000 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-2.572 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.053 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. |
Density7.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNdNiO3 + NiO + Nd2O3 |
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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 75.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 210.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 75.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 361.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 240.8 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 226.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 150.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 240.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 210.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 265.3 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 233.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 150.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 233.5 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 155.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 90.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 331.1 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 88.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 233.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 240.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 312.7 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 176.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 88.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 162.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 331.1 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 210.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 155.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 60.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 150.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 265.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 150.5 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 233.5 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 233.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 150.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 233.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 265.3 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 176.8 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 331.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 301.0 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 270.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 150.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 331.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 60.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 150.5 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 270.9 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 120.4 |
MoS2 (mp-1434) | <1 1 1> | <1 0 0> | 233.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 270.9 |
BN (mp-984) | <1 1 0> | <0 0 1> | 240.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 331.1 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaVO3 (mvc-13158) | 0.4350 | 0.024 | 3 |
La11V12O36 (mp-997527) | 0.3428 | 0.024 | 3 |
Sr3Sn2O7 (mp-17743) | 0.4087 | 0.003 | 3 |
Ca3Mn2O7 (mp-19610) | 0.3884 | 0.206 | 3 |
Ca3Fe2O7 (mvc-3672) | 0.4389 | 0.000 | 3 |
CaNdMn2O6 (mp-744199) | 0.3612 | 0.004 | 4 |
LiLa3Ti2O9 (mp-766995) | 0.3994 | 0.027 | 4 |
LiLa4Ti3O12 (mp-756861) | 0.3429 | 0.031 | 4 |
Ca9LaMn10O30 (mp-706340) | 0.4083 | 0.058 | 4 |
Ca9LaTi10O30 (mp-686651) | 0.4225 | 0.000 | 4 |
Pb2O3 (mp-690722) | 0.7329 | 0.211 | 2 |
Ca6Nd6ScMn11O36 (mp-698723) | 0.3319 | 0.016 | 5 |
Ca7La3Ti5Cr5O30 (mp-744008) | 0.3408 | 0.024 | 5 |
Ca9LaTi8Mn2O30 (mp-694916) | 0.3411 | 0.031 | 5 |
Na4CaTa4TiO15 (mp-720689) | 0.3361 | 0.011 | 5 |
Ca9LaTi6Mn4O30 (mp-706246) | 0.3095 | 0.033 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Nd_3 Ni_pv O |
Final Energy/Atom-6.8291 eV |
Corrected Energy-518.4359 eV
-518.4359 eV = -464.3763 eV (uncorrected energy) - 28.0916 eV (MP Anion Correction) - 25.9680 eV (MP Advanced Correction)
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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)