Final Magnetic Moment6.000 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-1.832 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.165 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. |
Density4.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNi3(PO4)2 + Zn3(PO4)2 + O2 |
Band Gap0.168 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 175.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 175.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 351.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 351.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 175.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 219.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 131.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 219.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 200.8 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 196.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 351.6 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 219.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 307.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 175.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 263.7 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 295.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 307.7 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 196.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 219.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 175.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 351.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 351.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 44.0 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 219.8 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 219.2 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 100.4 |
BN (mp-984) | <1 1 0> | <0 1 0> | 264.2 |
LiNbO3 (mp-3731) | <1 1 0> | <0 1 0> | 264.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 351.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 351.6 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 131.9 |
MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 264.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 351.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 44.0 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 109.6 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 98.4 |
Te2W (mp-22693) | <1 0 1> | <0 1 1> | 98.4 |
Te2W (mp-22693) | <1 1 0> | <1 0 1> | 109.6 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 219.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 100.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 44.0 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 133.5 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 307.7 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 295.2 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 351.6 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 1> | 219.2 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 109.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 351.6 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 219.8 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 307.7 |
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 |
---|---|---|---|
Li2Cr2O7 (mp-770678) | 0.4772 | 0.020 | 3 |
Li9Cr19O48 (mp-851274) | 0.4896 | 0.074 | 3 |
PRhO4 (mp-28870) | 0.4816 | 0.000 | 3 |
Mn3(PO4)2 (mp-771843) | 0.4921 | 0.001 | 3 |
Ni7(PO4)6 (mp-32385) | 0.4784 | 0.102 | 3 |
Li2Mn(PO4)2 (mp-761601) | 0.3970 | 0.005 | 4 |
Li2Fe(PO4)2 (mp-761516) | 0.3563 | 0.179 | 4 |
Li2Co(SO4)2 (mp-853229) | 0.3950 | 0.071 | 4 |
Li2Ni(SO4)2 (mp-578763) | 0.3851 | 0.051 | 4 |
ZnCu2P2O9 (mvc-9828) | 0.4013 | 0.105 | 4 |
CrO2 (mvc-11581) | 0.7157 | 0.351 | 2 |
VO2 (mp-777469) | 0.6796 | 0.038 | 2 |
VO2 (mvc-6918) | 0.6414 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.6306 | 0.387 | 2 |
LiFeSO4F (mp-943492) | 0.4221 | 0.007 | 5 |
LiMnSO4F (mp-942702) | 0.4156 | 0.012 | 5 |
LiCoSO4F (mp-942701) | 0.4392 | 0.006 | 5 |
LiNiSO4F (mp-942700) | 0.4174 | 0.001 | 5 |
ZnCuNiP2O9 (mvc-8436) | 0.3921 | 0.113 | 5 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.6793 | 0.114 | 6 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.5307 | 0.008 | 6 |
LiMnVP2(HO5)2 (mp-765151) | 0.6876 | 0.154 | 6 |
LiVCrP2(HO5)2 (mp-765078) | 0.6749 | 0.124 | 6 |
Mn4Si4SnB2(HO9)2 (mp-743890) | 0.6811 | 0.000 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Zn Ni_pv P O |
Final Energy/Atom-5.9414 eV |
Corrected Energy-377.7782 eV
Uncorrected energy = -332.7182 eV
Composition-based energy adjustment (-0.687 eV/atom x 36.0 atoms) = -24.7320 eV
Composition-based energy adjustment (-2.541 eV/atom x 8.0 atoms) = -20.3280 eV
Corrected energy = -377.7782 eV
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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)