Final Magnetic Moment2.402 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.130 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.229 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. |
Density3.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZn3(PO4)2 + Mo4P7O24 + MoO2 + Mo |
Band Gap0.408 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 MauguinP21/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
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 0 1> | 311.4 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 217.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 311.4 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 214.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 207.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 285.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 207.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 207.6 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 285.3 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 291.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 214.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 214.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 311.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 311.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 311.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 142.7 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 142.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 214.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 207.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 207.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 311.4 |
CdS (mp-672) | <1 0 1> | <1 1 -1> | 230.3 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 214.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 207.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 285.5 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 190.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 207.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 207.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 155.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 207.6 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 155.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 -1> | 242.4 |
GaSe (mp-1943) | <1 1 0> | <1 0 -1> | 242.4 |
GaSe (mp-1943) | <1 1 1> | <1 0 -1> | 242.4 |
BN (mp-984) | <1 1 0> | <0 0 1> | 103.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 311.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 207.6 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 259.5 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 190.2 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 207.6 |
TeO2 (mp-2125) | <1 0 0> | <0 1 1> | 291.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 207.6 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 207.6 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 285.3 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 214.1 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 155.7 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 207.6 |
TiO2 (mp-2657) | <1 1 1> | <0 1 1> | 291.2 |
C (mp-66) | <1 1 0> | <1 0 1> | 285.3 |
Mg (mp-153) | <1 0 0> | <1 0 1> | 285.3 |
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 |
---|---|---|---|
Ni6P7O24 (mp-504372) | 0.4899 | 0.009 | 3 |
Mn7(PO4)6 (mp-770696) | 0.5000 | 0.010 | 3 |
Ni7(PO4)6 (mp-771985) | 0.5417 | 0.058 | 3 |
V7(PO4)6 (mp-769607) | 0.5393 | 0.020 | 3 |
Cr7(PO4)6 (mp-505154) | 0.4984 | 0.002 | 3 |
MgMo3P3O13 (mvc-10538) | 0.3232 | 0.103 | 4 |
V3ZnP3O13 (mvc-10544) | 0.2752 | 0.056 | 4 |
ZnNi3P3O13 (mvc-10644) | 0.2670 | 0.137 | 4 |
LiMo3P3O13 (mp-1013898) | 0.2776 | 0.131 | 4 |
LiNi3P3O13 (mp-1094143) | 0.2769 | 0.171 | 4 |
LiFeP2HO8 (mp-762277) | 0.5998 | 0.268 | 5 |
Li7Cr3Co(PO4)6 (mp-780115) | 0.6514 | 0.101 | 5 |
LiV3Fe2CuO12 (mp-767459) | 0.5894 | 2.323 | 5 |
LiPWO4F (mp-25652) | 0.6464 | 0.145 | 5 |
LiTiPO4F (mp-25420) | 0.6233 | 0.071 | 5 |
LiVFeP2(O4F)2 (mp-777635) | 0.6131 | 0.026 | 6 |
LiVCrP2(O4F)2 (mp-767464) | 0.5999 | 0.152 | 6 |
LiVCrP2(O4F)2 (mp-765305) | 0.6041 | 0.139 | 6 |
LiVCrP2(O4F)2 (mp-765118) | 0.6002 | 0.111 | 6 |
LiVCrP2(O4F)2 (mp-765173) | 0.6010 | 0.018 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Zn Mo_pv P O |
Final Energy/Atom-6.8617 eV |
Corrected Energy-313.9147 eV
-313.9147 eV = -274.4692 eV (uncorrected energy) - 21.1860 eV (MP Advanced Correction) - 18.2595 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)