Final Magnetic Moment1.000 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-2.180 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.163 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. |
Density2.94 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe4(P2O7)3 + Fe(PO3)3 + PH3O4 |
Band Gap2.620 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/c [14] |
Hall-P 2ybc |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 201.8 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 322.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 -1> | 212.4 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 282.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 192.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 320.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 320.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 115.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 256.6 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 154.1 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 151.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 192.5 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 242.2 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 282.5 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 115.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 282.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 320.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 320.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 320.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 256.6 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 242.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 320.8 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 201.8 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 227.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 256.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 192.5 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 322.9 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 282.5 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 322.9 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 322.9 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 242.2 |
BN (mp-984) | <0 0 1> | <0 1 0> | 121.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 192.5 |
BN (mp-984) | <1 0 1> | <0 1 0> | 40.4 |
LiNbO3 (mp-3731) | <1 0 1> | <1 1 -1> | 227.2 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 201.8 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 161.5 |
Ni (mp-23) | <1 1 1> | <0 1 1> | 151.6 |
InSb (mp-20012) | <1 1 0> | <0 1 0> | 322.9 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 227.4 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 256.6 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 1> | 303.2 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 0> | 201.8 |
Al (mp-134) | <1 1 0> | <0 0 1> | 320.8 |
Al (mp-134) | <1 1 1> | <0 0 1> | 256.6 |
NdGaO3 (mp-3196) | <0 0 1> | <0 1 0> | 282.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 192.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 64.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 128.3 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 282.5 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ni4P7O24 (mp-504245) | 0.4604 | 0.049 | 3 |
Fe4P7O24 (mp-504312) | 0.4598 | 0.173 | 3 |
V4P7O24 (mp-540336) | 0.4788 | 0.092 | 3 |
Cr4P7O24 (mp-585323) | 0.4359 | 0.080 | 3 |
Cr2P3O11 (mp-31719) | 0.4832 | 0.080 | 3 |
NiP2H2O7 (mp-746672) | 0.3863 | 0.005 | 4 |
VP3(HO5)2 (mp-540982) | 0.3571 | 0.016 | 4 |
FeP3(HO5)2 (mp-745164) | 0.4484 | 0.108 | 4 |
LiV(PO3)4 (mp-32523) | 0.4052 | 0.000 | 4 |
GaP3(HO5)2 (mp-24465) | 0.3151 | 0.000 | 4 |
Cr19O48 (mp-850874) | 0.7083 | 0.167 | 2 |
LiMnP4(H2O7)2 (mp-780204) | 0.4874 | 0.006 | 5 |
LiVP4(H2O7)2 (mp-778576) | 0.4283 | 0.006 | 5 |
LiNi2P4H3O14 (mp-40575) | 0.4789 | 0.000 | 5 |
CaScSi3HO9 (mp-707027) | 0.4842 | 0.001 | 5 |
LiNi2P4H3O14 (mp-705882) | 0.4882 | 0.000 | 5 |
KLiMnP3HO10 (mp-764313) | 0.6825 | 0.047 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.6835 | 0.003 | 6 |
RbLiMnP3HO10 (mp-763847) | 0.5811 | 0.014 | 6 |
CsAlBP2HO9 (mp-542129) | 0.7043 | 0.000 | 6 |
NaCoBP2H2O9 (mp-601388) | 0.6132 | 0.052 | 6 |
K2NaCa2TiSi7HO20 (mp-720410) | 0.6304 | 0.000 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Fe_pv P H O |
Final Energy/Atom-6.6815 eV |
Corrected Energy-322.2475 eV
Uncorrected energy = -293.9875 eV
Composition-based energy adjustment (-0.687 eV/atom x 28.0 atoms) = -19.2360 eV
Composition-based energy adjustment (-2.256 eV/atom x 4.0 atoms) = -9.0240 eV
Corrected energy = -322.2475 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)