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-1.642 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.007 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. |
Density5.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNd2Se3 + Li2Se |
Band Gap1.523 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 MauguinI41/amd [141] |
HallI 4bw 2bw 1bw |
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] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 34.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 172.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 311.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 207.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 276.4 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 208.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 172.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 138.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 172.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 311.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 311.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 34.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 276.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 241.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 172.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 172.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 276.4 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 310.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 172.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 34.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 311.0 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 294.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 241.9 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 241.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 311.0 |
Al (mp-134) | <1 0 0> | <1 1 0> | 98.3 |
Al (mp-134) | <1 1 0> | <1 0 0> | 69.5 |
Al (mp-134) | <1 1 1> | <0 0 1> | 172.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 311.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 207.3 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 138.2 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 172.8 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 196.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 276.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 232.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 311.0 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 232.8 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 294.8 |
TeO2 (mp-2125) | <1 0 1> | <1 0 1> | 77.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 172.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 345.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 232.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 172.8 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 69.1 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 98.3 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 311.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 34.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 172.8 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 172.8 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 241.9 |
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 |
---|---|---|---|
U2PS (mp-37297) | 0.0095 | 0.000 | 3 |
LiSmSe2 (mp-35388) | 0.0078 | 0.000 | 3 |
LiNdS2 (mp-36791) | 0.0106 | 0.021 | 3 |
GaCuSe2 (mp-38505) | 0.0071 | 0.236 | 3 |
LiSbSe2 (mp-37480) | 0.0202 | 0.000 | 3 |
Mg30NiCO32 (mp-1098942) | 0.1262 | 0.177 | 4 |
LiNi5O5F (mp-765891) | 0.0941 | 0.060 | 4 |
LiNi3O3F (mp-765309) | 0.0982 | 0.070 | 4 |
Mg30NiCO32 (mp-1098940) | 0.1258 | 0.215 | 4 |
Mg30FeBO32 (mp-1037420) | 0.1266 | 0.164 | 4 |
ZrZn (mp-614444) | 0.0098 | 0.430 | 2 |
NdO (mp-754545) | 0.0098 | 0.078 | 2 |
TiN (mp-492) | 0.0066 | 0.000 | 2 |
GdBi (mp-614481) | 0.0075 | 0.000 | 2 |
NiO (mp-19009) | 0.0098 | 0.000 | 2 |
Se (mp-7755) | 0.1717 | 0.181 | 1 |
K (mp-998881) | 0.1690 | 0.120 | 1 |
Te (mp-10654) | 0.0685 | 0.047 | 1 |
U (mp-1056699) | 0.1723 | 0.166 | 1 |
S (mp-10869) | 0.1712 | 0.626 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Nd_3 Se |
Final Energy/Atom-5.0589 eV |
Corrected Energy-40.4714 eV
-40.4714 eV = -40.4714 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)