Final Magnetic Moment0.007 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-0.416 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.009 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. |
Density9.85 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNdInAu2 + NdIn3 + In2Au |
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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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> | 178.4 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 178.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 142.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 355.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 177.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 248.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 355.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 319.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 168.3 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 288.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 284.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 319.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 284.1 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 288.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 248.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 248.6 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 168.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 248.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 319.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 355.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 319.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 177.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 248.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 284.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 177.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 248.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 319.6 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 284.1 |
LiNbO3 (mp-3731) | <1 1 1> | <0 0 1> | 248.6 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 267.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 213.1 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 284.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 177.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 248.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 142.1 |
CdTe (mp-406) | <1 1 0> | <0 1 1> | 192.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 172.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 248.6 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 355.1 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 142.1 |
SiC (mp-7631) | <1 1 1> | <0 0 1> | 248.6 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 248.6 |
LiTaO3 (mp-3666) | <1 1 1> | <0 0 1> | 248.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 177.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 248.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 319.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 319.6 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 1> | 288.0 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 248.6 |
MgO (mp-1265) | <1 1 0> | <0 1 1> | 288.0 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ce(In2Pd)2 (mp-641911) | 0.3312 | 0.002 | 3 |
Pr(In2Au)2 (mp-607514) | 0.0803 | 0.000 | 3 |
La(In2Au)2 (mp-21523) | 0.2402 | 0.000 | 3 |
Yb2Sn5Pt3 (mp-21820) | 0.4824 | 0.000 | 3 |
Ce(In2Au)2 (mp-21537) | 0.1565 | 0.015 | 3 |
K2BaCdSb2 (mp-863761) | 0.7232 | 0.000 | 4 |
K2SrCdSb2 (mp-863758) | 0.6551 | 0.000 | 4 |
Tb2Pt (mp-11551) | 0.6978 | 0.000 | 2 |
Mg2Si3 (mp-1073201) | 0.6944 | 0.252 | 2 |
MgSi2 (mp-1073396) | 0.6922 | 0.196 | 2 |
Mg3Si4 (mp-1075397) | 0.6687 | 0.334 | 2 |
Mg5Si6 (mp-1075582) | 0.6938 | 0.159 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 In_d Au |
Final Energy/Atom-3.6049 eV |
Corrected Energy-100.9374 eV
Uncorrected energy = -100.9374 eV
Corrected energy = -100.9374 eV
|
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)