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 OrderingAFM |
Formation Energy / Atom-2.506 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.025 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. |
Density3.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCo(PO3)3 |
Band Gap3.050 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 -1 -1> | 257.6 |
LaAlO3 (mp-2920) | <1 1 1> | <1 -1 -1> | 257.6 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 260.8 |
AlN (mp-661) | <1 0 0> | <0 1 -1> | 174.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 224.3 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 139.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 224.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 326.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 269.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 273.5 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 240.5 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 217.5 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 136.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 224.3 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 273.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 -1> | 233.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 192.4 |
SiO2 (mp-6930) | <1 0 1> | <1 -1 1> | 308.1 |
SiO2 (mp-6930) | <1 1 0> | <1 1 -1> | 151.7 |
SiO2 (mp-6930) | <1 1 1> | <1 -1 0> | 204.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 -1> | 174.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 209.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 -1> | 227.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 217.5 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 144.3 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 273.5 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 269.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 -1> | 291.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 -1> | 227.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 247.5 |
CdS (mp-672) | <0 0 1> | <1 -1 0> | 136.3 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 195.6 |
CdS (mp-672) | <1 0 1> | <1 1 -1> | 303.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 314.0 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 336.7 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 297.0 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 247.5 |
Te2W (mp-22693) | <0 0 1> | <1 1 -1> | 227.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 297.0 |
YVO4 (mp-19133) | <0 0 1> | <1 -1 0> | 272.5 |
YVO4 (mp-19133) | <1 0 0> | <1 -1 1> | 308.1 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 297.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 314.0 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 336.7 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 326.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 247.5 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 205.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 179.4 |
BN (mp-984) | <1 0 0> | <1 -1 1> | 77.0 |
BN (mp-984) | <1 0 1> | <0 1 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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
V2P3O10 (mp-540351) | 0.3940 | 0.026 | 3 |
Co2P3O10 (mp-25658) | 0.3516 | 0.020 | 3 |
Mn2P3O11 (mp-31921) | 0.3564 | 0.035 | 3 |
Fe2P3O10 (mp-540498) | 0.3759 | 0.041 | 3 |
Cr2P3O10 (mp-31635) | 0.4026 | 0.057 | 3 |
LiFe(PO3)3 (mp-699324) | 0.2970 | 0.032 | 4 |
Li2Mn(PO3)4 (mp-762825) | 0.3675 | 0.071 | 4 |
LiFe(PO3)3 (mp-540313) | 0.1455 | 0.032 | 4 |
LiNi(PO3)3 (mp-540447) | 0.1296 | 0.029 | 4 |
LiNi(PO3)4 (mp-695781) | 0.3758 | 0.070 | 4 |
Cr19O48 (mp-850874) | 0.7213 | 0.097 | 2 |
LiMnV(P2O7)2 (mp-764454) | 0.4660 | 0.003 | 5 |
LiVCr(P2O7)2 (mp-767608) | 0.4699 | 0.007 | 5 |
LiVFe(P2O7)2 (mp-767272) | 0.4456 | 0.006 | 5 |
MnFeCo(PO4)3 (mp-763446) | 0.4841 | 0.034 | 5 |
Li2MnV(PO4)3 (mp-770135) | 0.4825 | 0.036 | 5 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5635 | 0.255 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.6455 | 0.330 | 6 |
CsAlBP2HO9 (mp-542129) | 0.6436 | 0.000 | 6 |
RbAlBP2HO9 (mp-542130) | 0.7096 | 0.000 | 6 |
NaCoBP2H2O9 (mp-601388) | 0.6649 | 0.015 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6666 | 0.002 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co P O |
Final Energy/Atom-6.9056 eV |
Corrected Energy-209.7451 eV
-209.7451 eV = -193.3559 eV (uncorrected energy) - 12.6412 eV (MP Anion Correction) - 3.7480 eV (MP Advanced 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)