Final Magnetic Moment0.001 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-1.680 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.015 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. |
Density6.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNd10Se19 + Nd2Se3 + Ag |
Band Gap1.498 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 [82] |
HallI 4 |
Point Group4 |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 0 0> | 160.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 160.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 79.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 112.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 240.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 79.3 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 112.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 317.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 79.3 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 112.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 80.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 160.6 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 138.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 158.6 |
BN (mp-984) | <0 0 1> | <1 0 0> | 240.9 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 240.9 |
Al (mp-134) | <1 0 0> | <1 0 0> | 80.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 237.9 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 225.7 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 160.6 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 237.9 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 160.6 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 317.2 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 237.9 |
C (mp-66) | <1 1 0> | <1 0 0> | 160.6 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 227.1 |
C (mp-66) | <1 0 0> | <0 0 1> | 317.2 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 317.2 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 317.2 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 138.5 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 317.2 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 317.2 |
PbSe (mp-2201) | <1 1 0> | <1 0 1> | 112.9 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 158.6 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 79.3 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 79.3 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 317.2 |
SiC (mp-11714) | <1 0 1> | <1 0 1> | 225.7 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 0> | 113.6 |
Ga2O3 (mp-886) | <1 1 0> | <1 0 1> | 225.7 |
Au (mp-81) | <1 0 0> | <0 0 1> | 158.6 |
Au (mp-81) | <1 1 0> | <1 0 1> | 225.7 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 160.6 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 79.3 |
CdSe (mp-2691) | <1 1 0> | <1 0 1> | 112.9 |
WS2 (mp-224) | <1 0 1> | <1 1 0> | 227.1 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 158.6 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 113.6 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 240.9 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 237.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
105 | 38 | 35 | 0 | 0 | 5 |
38 | 105 | 35 | 0 | 0 | -5 |
35 | 35 | 112 | 0 | 0 | 0 |
0 | 0 | 0 | 25 | 0 | 0 |
0 | 0 | 0 | 0 | 25 | 0 |
5 | -5 | 0 | 0 | 0 | 21 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11.9 | -3.6 | -2.6 | 0 | 0 | -3.9 |
-3.6 | 11.9 | -2.6 | 0 | 0 | 3.9 |
-2.6 | -2.6 | 10.5 | 0 | 0 | 0 |
0 | 0 | 0 | 40 | 0 | 0 |
0 | 0 | 0 | 0 | 40 | 0 |
-3.9 | 3.9 | 0 | 0 | 0 | 48.7 |
Shear Modulus GV29 GPa |
Bulk Modulus KV60 GPa |
Shear Modulus GR27 GPa |
Bulk Modulus KR60 GPa |
Shear Modulus GVRH28 GPa |
Bulk Modulus KVRH60 GPa |
Elastic Anisotropy0.32 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Gd5AgSe8 (mp-685977) | 0.0860 | 0.027 | 3 |
Pr5AgSe8 (mp-35264) | 0.0729 | 0.016 | 3 |
Nd5AgS8 (mp-37449) | 0.0969 | 0.021 | 3 |
Sm5AgSe8 (mp-38805) | 0.0857 | 0.024 | 3 |
La5AgSe8 (mp-33775) | 0.0943 | 0.016 | 3 |
La4Pb3 (mp-571336) | 0.3149 | 0.000 | 2 |
Ti4P3 (mp-567920) | 0.3180 | 0.003 | 2 |
Zr3N4 (mp-11661) | 0.3143 | 0.045 | 2 |
Eu4As3 (mp-20995) | 0.3152 | 0.000 | 2 |
La4As3 (mp-568959) | 0.3146 | 0.010 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 Ag Se |
Final Energy/Atom-5.5824 eV |
Corrected Energy-78.1541 eV
-78.1541 eV = -78.1541 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)