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-1.064 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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. |
Density2.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPCl5 |
Band Gap1.752 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 240.5 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 236.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 111.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 132.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 132.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 188.9 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 240.5 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 160.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 132.7 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 240.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 240.5 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 265.3 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 240.5 |
C (mp-66) | <1 1 1> | <0 0 1> | 132.7 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 265.3 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 222.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 265.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 265.3 |
BN (mp-984) | <0 0 1> | <1 0 0> | 240.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 132.7 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 240.5 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 160.4 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 132.7 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 240.5 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 240.5 |
PbSe (mp-2201) | <1 1 0> | <1 0 -1> | 111.2 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 132.7 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 240.5 |
SiC (mp-11714) | <1 0 1> | <1 0 -1> | 222.5 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 265.3 |
MoSe2 (mp-1634) | <1 1 1> | <0 0 1> | 265.3 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 240.5 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 -1> | 222.5 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 160.4 |
C (mp-66) | <1 1 0> | <1 0 0> | 160.4 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 -1> | 162.3 |
Au (mp-81) | <1 1 0> | <1 0 -1> | 222.5 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 160.4 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 132.7 |
WS2 (mp-224) | <1 0 0> | <0 1 1> | 177.7 |
WS2 (mp-224) | <1 0 1> | <0 1 0> | 236.4 |
C (mp-48) | <1 1 0> | <0 0 1> | 132.7 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 265.3 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 265.3 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 240.5 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 132.7 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 265.3 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 240.5 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 240.5 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 240.5 |
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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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.31 | -0.00 | -0.16 |
-0.00 | 3.59 | 0.00 |
-0.16 | 0.00 | 3.02 |
Dielectric Tensor εij (total) |
||
---|---|---|
4.44 | -0.00 | 0.35 |
-0.00 | 4.50 | -0.00 |
0.35 | -0.00 | 9.61 |
Polycrystalline dielectric constant
εpoly∞
3.30
|
Polycrystalline dielectric constant
εpoly
6.18
|
Refractive Index n1.82 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AsCl2F3 (mp-23444) | 0.5316 | 0.000 | 3 |
NbPCl10 (mp-27787) | 0.5316 | 0.000 | 3 |
TaPCl10 (mp-27788) | 0.5402 | 0.000 | 3 |
UPCl10 (mp-540927) | 0.5156 | 0.000 | 3 |
Sn(PCl6)4 (mp-685443) | 0.5333 | 0.004 | 3 |
SiH8(NF3)2 (mp-759722) | 0.6188 | 0.000 | 4 |
SbP(Cl2F3)2 (mp-559301) | 0.5680 | 0.095 | 4 |
TiH8(NF3)2 (mp-696590) | 0.6284 | 0.017 | 4 |
MgPHO9 (mp-632723) | 0.5968 | 0.860 | 4 |
MgPHO9 (mp-720260) | 0.5824 | 0.861 | 4 |
PCl5 (mp-23228) | 0.6282 | 0.000 | 2 |
NaCrH8(NF3)2 (mp-976447) | 0.7079 | 0.013 | 5 |
NaGaH8(NF3)2 (mp-865095) | 0.7028 | 0.008 | 5 |
NaInH8(NF3)2 (mp-643394) | 0.6865 | 0.028 | 5 |
Nb2Hg3S(O2F5)2 (mp-541093) | 0.6946 | 0.000 | 5 |
Ta2Hg3S(O2F5)2 (mp-541094) | 0.7049 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: P Cl |
Final Energy/Atom-3.0111 eV |
Corrected Energy-54.2004 eV
-54.2004 eV = -54.2004 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)