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-2.180 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.057 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. |
Density2.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKP(HO2)2 |
Band Gap4.926 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
Crystal Systemorthorhombic |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 297.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 238.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 338.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 59.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 82.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 297.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 164.1 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 240.0 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 240.0 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 320.0 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 160.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 246.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 178.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 246.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 297.9 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 164.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 338.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 297.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 297.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 283.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 282.0 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 164.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 297.9 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 283.6 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 297.9 |
MgO (mp-1265) | <1 0 0> | <1 0 1> | 164.1 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 225.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 283.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 164.1 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 112.8 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 160.0 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 226.9 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 282.0 |
TiO2 (mp-2657) | <0 0 1> | <0 1 1> | 320.0 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 178.7 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 297.9 |
TiO2 (mp-2657) | <1 1 1> | <1 1 1> | 299.2 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 119.1 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 1 1> | 160.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 297.9 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 164.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 225.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 225.6 |
C (mp-66) | <1 0 0> | <0 0 1> | 282.0 |
C (mp-66) | <1 1 0> | <1 0 1> | 164.1 |
C (mp-66) | <1 1 1> | <0 1 1> | 240.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 169.2 |
Mg (mp-153) | <1 0 0> | <1 1 1> | 99.7 |
Mg (mp-153) | <1 1 1> | <0 1 1> | 240.0 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 297.9 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | -0.05225 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.02497 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.14927 |
Piezoelectric Modulus ‖eij‖max0.14927 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.19 | 0.00 | 0.00 |
0.00 | 2.18 | 0.00 |
0.00 | 0.00 | 2.23 |
Dielectric Tensor εij (total) |
||
---|---|---|
4.99 | 0.00 | 0.00 |
0.00 | 5.90 | 0.00 |
0.00 | 0.00 | 5.73 |
Polycrystalline dielectric constant
εpoly∞
2.20
|
Polycrystalline dielectric constant
εpoly
5.54
|
Refractive Index n1.48 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sn3(PO4)2 (mp-27493) | 0.5617 | 0.000 | 3 |
CrAgO4 (mp-849702) | 0.5853 | 0.423 | 3 |
NaPO3 (mp-648072) | 0.5936 | 0.051 | 3 |
Hg3PO4 (mp-554914) | 0.5487 | 0.000 | 3 |
Li2Cr3O10 (mp-772426) | 0.5243 | 0.098 | 3 |
Cs2Si(HO2)2 (mp-995230) | 0.5585 | 0.061 | 4 |
CaB2(HO)8 (mp-721875) | 0.5058 | 0.037 | 4 |
BaH2(SO4)2 (mp-703568) | 0.5741 | 0.001 | 4 |
SrAsH3O5 (mp-510709) | 0.5328 | 0.010 | 4 |
LiSn4(PO4)3 (mp-765150) | 0.5057 | 0.079 | 4 |
Ga3Cl7 (mp-616204) | 0.7074 | 0.010 | 2 |
K2LiVPO6 (mp-764301) | 0.6387 | 0.080 | 5 |
CsPH4(NO)2 (mp-767240) | 0.6548 | 0.000 | 5 |
SrMgSn(PO4)2 (mvc-2716) | 0.5301 | 0.077 | 5 |
SrZnSn(PO4)2 (mvc-2777) | 0.5406 | 0.080 | 5 |
Li2SbSO4F3 (mp-769153) | 0.6285 | 0.069 | 5 |
KLiH4S2(NO3)2 (mp-699460) | 0.5979 | 0.053 | 6 |
SiBHC3NCl2 (mp-698440) | 0.5639 | 0.908 | 6 |
FePH5NO4F (mp-705481) | 0.5884 | 0.649 | 6 |
KLiPH2O4F (mp-690708) | 0.6508 | 0.038 | 6 |
CsLiH4S2(NO3)2 (mp-699459) | 0.6404 | 0.053 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv P H O |
Final Energy/Atom-5.9285 eV |
Corrected Energy-200.9501 eV
-200.9501 eV = -189.7134 eV (uncorrected energy) - 11.2366 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)