Final Magnetic Moment0.016 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-0.654 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.527 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. |
Density5.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNdS2 |
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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 313.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 177.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 88.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 313.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 313.5 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 108.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 313.5 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 250.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 250.8 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 177.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 313.5 |
BN (mp-984) | <0 0 1> | <1 0 0> | 313.5 |
BN (mp-984) | <1 0 0> | <1 1 0> | 177.3 |
BN (mp-984) | <1 1 0> | <1 0 0> | 313.5 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 313.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 313.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 250.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 313.5 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 188.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 313.5 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 177.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 88.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 62.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 313.5 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 313.5 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 266.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 313.5 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 88.7 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 188.1 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 313.5 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 313.5 |
Al (mp-134) | <1 1 0> | <1 0 0> | 313.5 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 177.3 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 62.7 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 88.7 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 0> | 88.7 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 177.3 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 250.8 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 313.5 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 313.5 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 62.7 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 188.1 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 313.5 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 62.7 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 62.7 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 250.8 |
Au (mp-81) | <1 1 0> | <1 1 0> | 266.0 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 313.5 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 313.5 |
WS2 (mp-224) | <1 1 0> | <1 0 0> | 313.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
-7 | 97 | 97 | 0 | 0 | 0 |
97 | -7 | 97 | 0 | 0 | 0 |
97 | 97 | -7 | 0 | 0 | 0 |
0 | 0 | 0 | -131 | 0 | 0 |
0 | 0 | 0 | 0 | -131 | 0 |
0 | 0 | 0 | 0 | 0 | -131 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-4.7 | 5 | 5 | 0 | 0 | 0 |
5 | -4.7 | 5 | 0 | 0 | 0 |
5 | 5 | -4.7 | 0 | 0 | 0 |
0 | 0 | 0 | -7.6 | 0 | 0 |
0 | 0 | 0 | 0 | -7.6 | 0 |
0 | 0 | 0 | 0 | 0 | -7.6 |
Shear Modulus GV-99 GPa |
Bulk Modulus KV62 GPa |
Shear Modulus GR-81 GPa |
Bulk Modulus KR62 GPa |
Shear Modulus GVRH-90 GPa |
Bulk Modulus KVRH62 GPa |
Elastic Anisotropy1.13 |
Poisson's Ratio1.91 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YbNi4Au (mp-1024977) | 0.0000 | 0.040 | 3 |
TmInCu4 (mp-1024957) | 0.0028 | 0.000 | 3 |
GdNi4Au (mp-1077131) | 0.0027 | 0.855 | 3 |
YbCu4Au (mp-1077165) | 0.0028 | 0.000 | 3 |
GdInCu4 (mp-1077293) | 0.0009 | 0.000 | 3 |
ThMg2 (mp-745) | 0.0000 | 0.021 | 2 |
Li2Ca (mp-11644) | 0.0000 | 0.000 | 2 |
PrS2 (mp-12117) | 0.0000 | 1.500 | 2 |
HoPt2 (mp-2579) | 0.0000 | 0.023 | 2 |
YbRh2 (mp-2235) | 0.0000 | 0.000 | 2 |
Co (mp-1072089) | 0.0000 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 S |
Final Energy/Atom-4.5584 eV |
Corrected Energy-30.0040 eV
-30.0040 eV = -27.3502 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)
|
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)