Final Magnetic Moment0.981 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-0.288 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.105 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. |
Density3.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSr5Si3 |
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/mcm [140] |
Hall-I 4 2c |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KCl (mp-23193) | <1 0 0> | <1 0 0> | 81.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 163.4 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 245.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 157.9 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 115.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 163.4 |
GaSe (mp-1943) | <1 1 0> | <1 1 0> | 115.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 245.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 177.8 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 231.1 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 163.4 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 245.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 163.4 |
TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 115.6 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 245.1 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 245.1 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 245.1 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 231.1 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 115.6 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 245.1 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 157.9 |
SiC (mp-11714) | <1 0 1> | <1 1 0> | 231.1 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 0> | 115.6 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 163.4 |
Au (mp-81) | <1 0 0> | <0 0 1> | 157.9 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 245.1 |
WS2 (mp-224) | <1 0 0> | <1 0 1> | 177.8 |
C (mp-48) | <0 0 1> | <0 0 1> | 157.9 |
C (mp-48) | <1 0 0> | <1 0 0> | 245.1 |
WSe2 (mp-1821) | <0 0 1> | <1 1 0> | 115.6 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 163.4 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 157.9 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 81.7 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 245.1 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 157.9 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 163.4 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 0> | 245.1 |
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 |
---|---|---|---|
Nb5SiSn2 (mp-7557) | 0.6168 | 0.001 | 3 |
Ti5FeSb2 (mp-30326) | 0.5069 | 0.022 | 3 |
Ti5Sb2Rh (mp-16687) | 0.4832 | 0.030 | 3 |
Ti5CuSb2 (mp-13020) | 0.5440 | 0.001 | 3 |
Nb5GaSn2 (mp-17230) | 0.6159 | 0.000 | 3 |
Ta5Si3 (mp-570287) | 0.4276 | 0.051 | 2 |
Pu5Os3 (mp-30823) | 0.4146 | 0.854 | 2 |
Pr5Sn3 (mp-570696) | 0.3502 | 0.002 | 2 |
Pr5Tl3 (mp-570469) | 0.4114 | 0.000 | 2 |
La5Sn3 (mp-510494) | 0.3608 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Si |
Final Energy/Atom-3.3778 eV |
Corrected Energy-54.0451 eV
-54.0451 eV = -54.0451 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)