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-1.866 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density3.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCs2HgCl4 + CsCl |
Band Gap2.958 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 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 100.5 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 199.3 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 182.8 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 162.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 162.7 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 199.3 |
LiNbO3 (mp-3731) | <1 1 0> | <0 1 0> | 128.0 |
Al (mp-134) | <1 0 0> | <0 1 1> | 162.7 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 182.8 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 152.7 |
LiTaO3 (mp-3666) | <1 1 0> | <0 1 0> | 128.0 |
WS2 (mp-224) | <1 1 0> | <1 0 0> | 152.7 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 128.0 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 100.5 |
WSe2 (mp-1821) | <1 0 0> | <0 1 0> | 256.1 |
C (mp-66) | <1 0 0> | <1 0 0> | 152.7 |
Mg (mp-153) | <1 1 1> | <1 0 1> | 182.8 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 100.5 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 152.7 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 152.7 |
GaP (mp-2490) | <1 0 0> | <1 0 1> | 182.8 |
MgF2 (mp-1249) | <0 0 1> | <1 1 0> | 199.3 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 1> | 182.8 |
MoSe2 (mp-1634) | <1 0 0> | <0 1 0> | 256.1 |
GaTe (mp-542812) | <1 0 0> | <1 0 1> | 182.8 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 1> | 162.7 |
Al2O3 (mp-1143) | <1 0 1> | <0 0 1> | 200.9 |
CaF2 (mp-2741) | <1 0 0> | <1 0 1> | 182.8 |
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 |
---|---|---|---|
Ba3FeS5 (mp-630328) | 0.4381 | 0.131 | 3 |
Rb3ZnBr5 (mp-505001) | 0.3547 | 0.002 | 3 |
Cs3CoI5 (mp-569323) | 0.4194 | 0.000 | 3 |
Ba3FeO5 (mp-505787) | 0.3857 | 0.177 | 3 |
Cs3CdI5 (mp-669317) | 0.3119 | 0.005 | 3 |
Ba3AlHO4 (mp-707218) | 0.4856 | 0.000 | 4 |
LaTlGeSe4 (mp-684022) | 0.4379 | 0.002 | 4 |
K5Li2NdF10 (mp-557798) | 0.4676 | 0.000 | 4 |
Sm2EuBeO5 (mp-560512) | 0.4611 | 0.002 | 4 |
BaLaAlO4 (mp-16934) | 0.4688 | 0.002 | 4 |
In5Br7 (mp-568546) | 0.7468 | 0.005 | 2 |
In5Br7 (mp-680178) | 0.6826 | 0.006 | 2 |
In5Br7 (mp-652621) | 0.6842 | 0.007 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Hg Cl |
Final Energy/Atom-2.8944 eV |
Corrected Energy-116.4779 eV
Uncorrected energy = -104.1979 eV
Composition-based energy adjustment (-0.614 eV/atom x 20.0 atoms) = -12.2800 eV
Corrected energy = -116.4779 eV
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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)