Final Magnetic Moment0.076 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.471 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density4.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 288.8 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 155.0 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 204.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 201.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 168.2 |
AlN (mp-661) | <1 1 1> | <0 1 -1> | 257.2 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 235.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 -1> | 257.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 231.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 327.6 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 273.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 269.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 302.8 |
GaN (mp-804) | <1 0 1> | <1 1 -1> | 168.5 |
GaN (mp-804) | <1 1 0> | <1 -1 -1> | 202.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 235.5 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 327.6 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 234.3 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 234.3 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 327.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 173.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 231.0 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 -1> | 205.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 195.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 269.2 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 327.6 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 235.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 231.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 273.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 -1> | 205.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 310.0 |
CdS (mp-672) | <0 0 1> | <1 -1 1> | 139.5 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 310.0 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 327.6 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 117.2 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 195.3 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 288.8 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 204.4 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 195.3 |
Te2W (mp-22693) | <1 0 1> | <0 1 0> | 195.3 |
YVO4 (mp-19133) | <1 0 0> | <1 -1 1> | 139.5 |
YVO4 (mp-19133) | <1 0 1> | <0 1 -1> | 205.8 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 273.4 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 235.4 |
LiF (mp-1138) | <1 1 0> | <0 1 -1> | 205.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 288.8 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 327.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 269.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 173.3 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 288.8 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ni4P7O24 (mp-504245) | 0.4459 | 0.049 | 3 |
Mg(PO3)2 (mp-18620) | 0.4488 | 0.000 | 3 |
Mo2P3O11 (mp-32108) | 0.4230 | 0.061 | 3 |
Lu2P4O13 (mp-776491) | 0.4450 | 0.021 | 3 |
Mn(PO3)2 (mp-629738) | 0.4483 | 0.000 | 3 |
SrV2(P2O7)2 (mp-505345) | 0.1168 | 0.000 | 4 |
RbLuP2O7 (mp-559383) | 0.4046 | 0.000 | 4 |
SrFe2(P2O7)2 (mp-565851) | 0.0691 | 0.000 | 4 |
V2P4PbO14 (mp-25151) | 0.0702 | 0.116 | 4 |
LiNi(PO3)4 (mp-540153) | 0.4062 | 0.010 | 4 |
Nb2O5 (mp-776896) | 0.7186 | 0.059 | 2 |
LiNbCo3(PO4)6 (mp-764445) | 0.5959 | 0.061 | 5 |
LiCo3Sb(PO4)6 (mp-764378) | 0.5672 | 0.084 | 5 |
MgCr3Se2(SO6)4 (mp-769544) | 0.5797 | 0.126 | 5 |
MgCr3Se3(SO8)3 (mp-773999) | 0.5363 | 0.180 | 5 |
LiSn3Sb(PO4)6 (mp-761694) | 0.5829 | 0.007 | 5 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5340 | 0.003 | 6 |
KScBP2HO9 (mp-23808) | 0.6585 | 0.000 | 6 |
RbScBP2HO9 (mp-23809) | 0.6055 | 0.000 | 6 |
Na2LiTi3Al(PO4)6 (mp-769074) | 0.6587 | 0.011 | 6 |
Na2LiTi3Al(PO4)6 (mp-769073) | 0.6479 | 0.014 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Fe_pv P Pb_d O |
Final Energy/Atom-6.7496 eV |
Corrected Energy-155.8722 eV
Uncorrected energy = -141.7422 eV
Composition-based energy adjustment (-0.687 eV/atom x 14.0 atoms) = -9.6180 eV
Composition-based energy adjustment (-2.256 eV/atom x 2.0 atoms) = -4.5120 eV
Corrected energy = -155.8722 eV
|
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)