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-1.677 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.154 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. |
Density3.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa2SnS4 + CaS |
Band Gap2.103 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 |
sign indicates spin ↑ ↓
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 193.1 |
NdGaO3 (mp-3196) | <1 1 1> | <0 0 1> | 202.1 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 202.1 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 202.1 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 202.1 |
SiC (mp-8062) | <1 0 0> | <0 1 0> | 193.1 |
SrTiO3 (mp-4651) | <1 1 1> | <0 0 1> | 202.1 |
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 |
---|---|---|---|
Ce4(GeS4)3 (mp-606703) | 0.5044 | 0.019 | 3 |
La4(GeS4)3 (mp-650031) | 0.5141 | 0.007 | 3 |
Ba7Sn3Se13 (mp-569754) | 0.4891 | 0.000 | 3 |
Nd4(GeS4)3 (mp-560086) | 0.5132 | 0.001 | 3 |
Pr4(GeS4)3 (mp-542269) | 0.5120 | 0.000 | 3 |
K2EuGeSe5 (mp-628810) | 0.5938 | 0.015 | 4 |
BaNd2BeO5 (mp-17836) | 0.5108 | 0.000 | 4 |
BaLa2BeO5 (mp-18414) | 0.5227 | 0.000 | 4 |
Sm2EuBeO5 (mp-560512) | 0.5726 | 0.003 | 4 |
Tl2GePbS4 (mp-653561) | 0.5666 | 0.000 | 4 |
Re6P13 (mp-22437) | 0.6885 | 0.005 | 2 |
In5Br7 (mp-568546) | 0.7372 | 0.005 | 2 |
Mg3Si4 (mp-1075152) | 0.7145 | 0.198 | 2 |
Mg5Si9 (mp-1075724) | 0.7285 | 0.250 | 2 |
In5Br7 (mp-652621) | 0.6824 | 0.007 | 2 |
NaSm9Si6(SO12)2 (mp-686543) | 0.7360 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Sn_d S |
Final Energy/Atom-4.7736 eV |
Corrected Energy-473.6679 eV
-473.6679 eV = -439.1680 eV (uncorrected energy) - 34.4999 eV (MP Anion Correction)
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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)