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-1.070 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.433 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. |
Density7.36 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNdAs |
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 MauguinP4/mmm [123] |
Hall-P 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%)
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] |
---|---|---|---|
C (mp-48) | <0 0 1> | <1 0 1> | 118.4 |
C (mp-48) | <1 0 0> | <1 0 0> | 140.0 |
C (mp-48) | <1 0 1> | <1 1 0> | 162.0 |
C (mp-48) | <1 1 0> | <1 0 0> | 101.8 |
C (mp-48) | <1 1 1> | <1 0 0> | 101.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 75.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 72.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 75.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 75.4 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 78.9 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 177.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 54.0 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 165.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 126.0 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 157.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 135.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 190.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 75.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 276.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 177.6 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 54.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 140.0 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 47.0 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 216.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 127.3 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 178.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 93.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 90.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 54.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 190.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 114.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 60.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 286.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 75.4 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 276.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 135.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 190.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 135.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 114.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 114.5 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 75.4 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 150.8 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 305.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 152.7 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 271.5 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 234.0 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 301.7 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 152.7 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 1> | 187.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
115 | 42 | 42 | 0 | 0 | 0 |
42 | 164 | 26 | 0 | 0 | 0 |
42 | 26 | 164 | 0 | 0 | 0 |
0 | 0 | 0 | 30 | 0 | 0 |
0 | 0 | 0 | 0 | -24 | 0 |
0 | 0 | 0 | 0 | 0 | -24 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.4 | -2.3 | -2.3 | 0 | 0 | 0 |
-2.3 | 6.8 | -0.5 | 0 | 0 | 0 |
-2.3 | -0.5 | 6.8 | 0 | 0 | 0 |
0 | 0 | 0 | 33.6 | 0 | 0 |
0 | 0 | 0 | 0 | -40.9 | 0 |
0 | 0 | 0 | 0 | 0 | -40.9 |
Shear Modulus GV18 GPa |
Bulk Modulus KV73 GPa |
Shear Modulus GR-527 GPa |
Bulk Modulus KR72 GPa |
Shear Modulus GVRH-254 GPa |
Bulk Modulus KVRH73 GPa |
Elastic Anisotropy-5.16 |
Poisson's Ratio-10.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LaSb2Au (mp-675224) | 0.3682 | 0.286 | 3 |
LiFeAs (mp-1008927) | 0.7418 | 0.296 | 3 |
PrAs (mp-1009583) | 0.0843 | 0.425 | 2 |
SmAs (mp-1009814) | 0.1073 | 0.448 | 2 |
NdSb (mp-1213) | 0.0439 | 0.254 | 2 |
LaSb (mp-10177) | 0.0415 | 0.216 | 2 |
PrSb (mp-1644) | 0.0819 | 0.247 | 2 |
Hg (mp-569289) | 0.3228 | 0.008 | 1 |
Pr (mp-568938) | 0.2545 | 0.086 | 1 |
Pa (mp-62) | 0.3248 | 0.027 | 1 |
Pr (mp-1056311) | 0.0968 | 0.086 | 1 |
Sn (mp-55) | 0.0173 | 0.063 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 As |
Final Energy/Atom-5.7836 eV |
Corrected Energy-11.5672 eV
-11.5672 eV = -11.5672 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)