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-2.372 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.131 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. |
Density3.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoPO4 + Ca(PO3)2 |
Band Gap0.581 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 [1] |
HallP 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) | <1 0 1> | <0 1 -1> | 138.1 |
AlN (mp-661) | <1 1 1> | <0 1 -1> | 230.1 |
CeO2 (mp-20194) | <1 1 1> | <1 1 -1> | 319.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 229.7 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 309.2 |
GaN (mp-804) | <1 1 0> | <1 -1 -1> | 314.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 278.3 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 247.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 215.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 330.9 |
SiO2 (mp-6930) | <1 1 1> | <0 1 -1> | 322.2 |
KCl (mp-23193) | <1 0 0> | <1 -1 0> | 165.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 283.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 185.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 165.4 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 309.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 185.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 -1> | 276.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 185.5 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 229.7 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 198.8 |
LiF (mp-1138) | <1 0 0> | <1 -1 0> | 165.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 206.8 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 278.3 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 287.1 |
Te2Mo (mp-602) | <0 0 1> | <1 -1 1> | 172.7 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 198.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 278.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 165.4 |
BN (mp-984) | <1 1 1> | <1 1 0> | 309.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 -1> | 276.1 |
AlN (mp-661) | <0 0 1> | <0 1 -1> | 230.1 |
AlN (mp-661) | <1 0 0> | <1 -1 0> | 276.0 |
AlN (mp-661) | <1 1 0> | <0 1 -1> | 184.1 |
CeO2 (mp-20194) | <1 0 0> | <1 -1 0> | 331.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 185.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 206.8 |
GaN (mp-804) | <1 0 0> | <0 1 -1> | 230.1 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 283.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 357.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 -1> | 286.6 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 258.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 229.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 124.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 198.8 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 159.0 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 278.3 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 215.3 |
Te2W (mp-22693) | <1 1 0> | <0 1 0> | 215.3 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 330.9 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
V6P7O24 (mp-32423) | 0.4789 | 0.036 | 3 |
Si2Sn2O7 (mp-769046) | 0.3496 | 0.086 | 3 |
P4W3O14 (mvc-1031) | 0.4678 | 0.315 | 3 |
Cr6P7O24 (mp-705405) | 0.4916 | 0.021 | 3 |
Ni2P3O10 (mp-25610) | 0.5193 | 0.052 | 3 |
TiZnP2O7 (mvc-5417) | 0.3423 | 0.245 | 4 |
Li2Nb(PO3)5 (mp-863410) | 0.3302 | 0.095 | 4 |
CaNi2(P2O7)2 (mvc-14117) | 0.2004 | 0.097 | 4 |
Li2P5WO15 (mp-763414) | 0.3698 | 0.084 | 4 |
Li2Mo(PO3)5 (mp-705359) | 0.3734 | 0.062 | 4 |
Cr19O48 (mp-850874) | 0.7481 | 0.167 | 2 |
Cr5O12 (mp-19575) | 0.6945 | 0.142 | 2 |
LiMnV(PO4)3 (mp-770132) | 0.5581 | 0.041 | 5 |
LiMnV(PO4)3 (mp-770057) | 0.5449 | 0.130 | 5 |
Na2ZrNi(P2O7)2 (mp-18984) | 0.4255 | 0.058 | 5 |
Na2ZrCo(P2O7)2 (mp-19187) | 0.4026 | 0.030 | 5 |
Na2ZrCo(P2O7)2 (mp-562673) | 0.5134 | 0.030 | 5 |
LiMnVP2(HO5)2 (mp-765378) | 0.6728 | 0.046 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5519 | 0.003 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.6509 | 0.041 | 6 |
LiMnVP2(HO5)2 (mp-765324) | 0.6485 | 0.046 | 6 |
NaMgAl3Si8(HO6)4 (mp-1094103) | 0.6729 | 0.025 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.4989 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Ca_sv Co P O |
Final Energy/Atom-6.8277 eV |
Corrected Energy-156.2747 eV
Uncorrected energy = -143.3807 eV
Composition-based energy adjustment (-0.687 eV/atom x 14.0 atoms) = -9.6180 eV
Composition-based energy adjustment (-1.638 eV/atom x 2.0 atoms) = -3.2760 eV
Corrected energy = -156.2747 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)