Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-2.917 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density3.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.912 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] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 277.1 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 240.7 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 337.0 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 192.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 337.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 335.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 337.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 192.6 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 277.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 288.9 |
Te2W (mp-22693) | <1 1 0> | <1 0 -1> | 111.7 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 277.1 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 240.7 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 144.4 |
BN (mp-984) | <1 1 0> | <0 1 0> | 96.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 337.0 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 1> | 214.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 192.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 277.1 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 220.3 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 192.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 293.7 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 146.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 277.1 |
Al (mp-134) | <1 1 0> | <1 0 0> | 277.1 |
Al (mp-134) | <1 1 1> | <0 1 0> | 192.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 337.0 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 293.7 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 287.2 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 277.1 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 95.7 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 240.7 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 337.0 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 144.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 166.3 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 221.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 240.7 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 240.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 279.4 |
TeO2 (mp-2125) | <0 0 1> | <1 0 -1> | 279.4 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 191.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 277.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 279.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 277.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 221.7 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 332.6 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 277.1 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 192.6 |
Te2W (mp-22693) | <1 1 1> | <0 1 0> | 240.7 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 332.6 |
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 |
---|---|---|---|
MnPO4 (mp-773411) | 0.3897 | 0.344 | 3 |
VPO4 (mp-861584) | 0.3567 | 0.079 | 3 |
MnPO4 (mp-504382) | 0.4094 | 0.070 | 3 |
CoPO4 (mp-510669) | 0.4072 | 0.197 | 3 |
TiPO4 (mp-779587) | 0.3626 | 0.077 | 3 |
V2Co(PO5)2 (mp-559170) | 0.1860 | 0.000 | 4 |
Ti2Ni(PO5)2 (mp-772218) | 0.1615 | 0.029 | 4 |
Ti2Ni(PO5)2 (mp-19580) | 0.0341 | 0.025 | 4 |
Ti2Fe(PO5)2 (mp-565403) | 0.0945 | 0.000 | 4 |
MgTi2(PO5)2 (mp-561065) | 0.0466 | 0.000 | 4 |
MgTiFe(PO4)3 (mvc-9177) | 0.2810 | 0.159 | 5 |
MgTiCo(PO4)3 (mvc-9190) | 0.2672 | 0.060 | 5 |
Ti3CoNi2(PO4)6 (mp-776907) | 0.2912 | 0.043 | 5 |
TiZnCo(PO4)3 (mvc-9168) | 0.2793 | 0.066 | 5 |
TiZnFe(PO4)3 (mvc-9176) | 0.2942 | 0.183 | 5 |
Na2Li3Ti3Al(PO4)6 (mp-769078) | 0.5848 | 0.068 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.5887 | 0.114 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.5953 | 0.028 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.4476 | 0.001 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.5867 | 0.015 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Ti_pv Co P O |
Final Energy/Atom-7.8708 eV |
Corrected Energy-506.2771 eV
Uncorrected energy = -472.2451 eV
Composition-based energy adjustment (-0.687 eV/atom x 40.0 atoms) = -27.4800 eV
Composition-based energy adjustment (-1.638 eV/atom x 4.0 atoms) = -6.5520 eV
Corrected energy = -506.2771 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)