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 / Atom-0.303 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.050 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. |
Density4.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNdAl3 + Al |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 237.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 109.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 145.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 182.5 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 155.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 146.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 109.5 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 255.5 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 273.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 242.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 310.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 340.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 310.2 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 206.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 146.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 164.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 164.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 237.2 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 242.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 328.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 164.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 36.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 206.1 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 194.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 340.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 91.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 145.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 164.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 146.0 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 207.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 328.4 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 291.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 146.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 207.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 200.7 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 273.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 54.7 |
Te2Mo (mp-602) | <1 1 0> | <1 1 0> | 274.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 18.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 127.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 91.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 259.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 54.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 237.2 |
BN (mp-984) | <1 1 0> | <1 0 0> | 97.2 |
BN (mp-984) | <1 1 1> | <0 0 1> | 200.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 91.2 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 91.2 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 127.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 364.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
87 | 74 | 51 | 0 | 0 | 0 |
74 | 87 | 51 | 0 | 0 | 0 |
51 | 51 | 126 | 0 | 0 | 0 |
0 | 0 | 0 | 11 | 0 | 0 |
0 | 0 | 0 | 0 | 11 | 0 |
0 | 0 | 0 | 0 | 0 | 40 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
40.6 | -32.2 | -3.4 | 0 | 0 | 0 |
-32.2 | 40.6 | -3.4 | 0 | 0 | 0 |
-3.4 | -3.4 | 10.8 | 0 | 0 | 0 |
0 | 0 | 0 | 87.9 | 0 | 0 |
0 | 0 | 0 | 0 | 87.9 | 0 |
0 | 0 | 0 | 0 | 0 | 25.1 |
Shear Modulus GV21 GPa |
Bulk Modulus KV73 GPa |
Shear Modulus GR13 GPa |
Bulk Modulus KR72 GPa |
Shear Modulus GVRH17 GPa |
Bulk Modulus KVRH72 GPa |
Elastic Anisotropy2.82 |
Poisson's Ratio0.39 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Nd(AlGa)2 (mp-567317) | 0.0291 | 0.000 | 3 |
Pr(AlGa)2 (mp-570255) | 0.0880 | 0.000 | 3 |
Lu(FeB)2 (mp-12061) | 0.0133 | 0.000 | 3 |
Ce(AlGa)2 (mp-3303) | 0.0486 | 0.000 | 3 |
Sc(CuSi)2 (mp-6969) | 0.0726 | 0.000 | 3 |
La3Cu4(P2O)2 (mp-6309) | 0.6803 | 0.000 | 4 |
KIn4 (mp-22481) | 0.1717 | 0.000 | 2 |
NaGa4 (mp-454) | 0.1709 | 0.000 | 2 |
PrAl4 (mp-2336) | 0.0522 | 0.037 | 2 |
CeAl4 (mp-2289) | 0.0454 | 0.036 | 2 |
SmAl4 (mp-1891) | 0.1003 | 0.070 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 Al |
Final Energy/Atom-4.2534 eV |
Corrected Energy-21.2668 eV
-21.2668 eV = -21.2668 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)