Final Magnetic Moment2.000 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-2.260 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.036 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. |
Density4.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNi(PO3)2 + WO3 |
Band Gap2.262 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 203.6 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 222.3 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 270.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 203.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 305.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 254.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 143.2 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 270.9 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 244.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 254.6 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 111.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 203.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 203.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 222.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 270.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 254.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 152.7 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 143.2 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 222.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 222.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 122.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 254.6 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 111.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 254.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 305.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 101.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 143.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 90.3 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 101.8 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 101.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 143.2 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 152.0 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 90.3 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 180.6 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 222.3 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 270.9 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 270.9 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 254.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 254.6 |
GaSe (mp-1943) | <1 0 0> | <0 1 0> | 270.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 254.6 |
BN (mp-984) | <1 0 1> | <1 0 0> | 222.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 101.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 222.3 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 143.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 305.5 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 270.9 |
MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 270.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 254.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 254.6 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mn2P2O9 (mvc-10107) | 0.4250 | 0.051 | 3 |
Ni2P2O9 (mvc-9066) | 0.3547 | 0.223 | 3 |
Sb2P2O9 (mvc-9740) | 0.3739 | 0.114 | 3 |
Fe2P2O9 (mvc-10164) | 0.3400 | 0.146 | 3 |
Cr2P2O9 (mvc-10120) | 0.3486 | 0.073 | 3 |
MnNiP2O9 (mvc-8615) | 0.3467 | 0.128 | 4 |
NiMoP2O9 (mvc-8474) | 0.0563 | 0.043 | 4 |
NiSbP2O9 (mvc-8469) | 0.3420 | 0.082 | 4 |
CrNiP2O9 (mvc-8928) | 0.2884 | 0.107 | 4 |
NiTeP2O9 (mvc-8449) | 0.2170 | 0.058 | 4 |
CaV2Ni2(P2O9)2 (mvc-12291) | 0.4020 | 0.031 | 5 |
LiMnP2(HO4)2 (mp-778710) | 0.5948 | 0.073 | 5 |
MgNiSnP2O9 (mvc-8342) | 0.5952 | 0.062 | 5 |
ZnNiSnP2O9 (mvc-8415) | 0.5918 | 0.063 | 5 |
ZnNiP2WO9 (mvc-9076) | 0.5965 | 0.103 | 5 |
K2NaCa2TiSi7HO20 (mp-720410) | 0.7423 | 0.000 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eVW: 6.2 eV |
PseudopotentialsVASP PAW: Ni_pv P W_pv O |
Final Energy/Atom-6.9720 eV |
Corrected Energy-413.8881 eV
-413.8881 eV = -362.5457 eV (uncorrected energy) - 26.0600 eV (MP Advanced Correction) - 25.2824 eV (MP Anion Correction)
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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)