Final Magnetic Moment0.646 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-1.873 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.248 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. |
Density3.09 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNi2P2O7 + CrPO4 + O2 |
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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 294.3 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 234.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 343.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 213.4 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 106.7 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 137.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 196.2 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 173.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 343.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 147.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 117.5 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 173.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 343.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 196.2 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 213.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 343.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 343.4 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 173.0 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 213.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 213.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 196.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 137.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 137.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 245.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 343.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 98.1 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 145.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 343.4 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 259.5 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 98.1 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 196.2 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 298.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 196.2 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 98.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 245.3 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 98.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 343.4 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 213.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 245.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 98.1 |
BN (mp-984) | <0 0 1> | <1 0 0> | 213.4 |
BN (mp-984) | <1 1 0> | <1 0 1> | 234.9 |
BN (mp-984) | <1 1 1> | <1 0 1> | 234.9 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 213.4 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 1> | 234.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 245.3 |
Al (mp-134) | <1 1 0> | <1 1 0> | 137.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 343.4 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 343.4 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 98.1 |
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 |
---|---|---|---|
Mn2P2O9 (mvc-10107) | 0.3304 | 0.051 | 3 |
Ni2P2O9 (mvc-9066) | 0.2696 | 0.367 | 3 |
Fe2P2O9 (mvc-10164) | 0.2699 | 0.335 | 3 |
Cr2P2O9 (mvc-10120) | 0.1742 | 0.194 | 3 |
V2P2O9 (mvc-12304) | 0.3059 | 0.036 | 3 |
MnNiP2O9 (mvc-8615) | 0.2126 | 0.125 | 4 |
NiP2WO9 (mvc-8464) | 0.2884 | 0.178 | 4 |
NiMoP2O9 (mvc-8474) | 0.2727 | 0.162 | 4 |
NiSbP2O9 (mvc-8469) | 0.2212 | 0.082 | 4 |
FeNiP2O9 (mvc-8623) | 0.2595 | 0.185 | 4 |
LiVP2HO7 (mp-767683) | 0.5632 | 0.043 | 5 |
CaV2Ni2(P2O9)2 (mvc-12291) | 0.3382 | 0.079 | 5 |
LiMnP3HO10 (mp-780889) | 0.5870 | 0.145 | 5 |
MgNiSnP2O9 (mvc-8342) | 0.5396 | 0.117 | 5 |
ZnNiP2WO9 (mvc-9076) | 0.5388 | 0.404 | 5 |
NaCoBP2H2O9 (mp-601388) | 0.7450 | 0.052 | 6 |
K2NaCa2TiSi7HO20 (mp-720410) | 0.6896 | 0.000 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Cr_pv Ni_pv P O |
Final Energy/Atom-6.5114 eV |
Corrected Energy-380.5852 eV
-380.5852 eV = -338.5947 eV (uncorrected energy) - 25.2824 eV (MP Anion Correction) - 16.7080 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)