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-2.474 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.015 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. |
Density3.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCr2P2O7 + Zn2P2O7 |
Band Gap2.897 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 -1 1> | 301.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 346.4 |
AlN (mp-661) | <1 0 1> | <1 1 -1> | 158.1 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 293.6 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 179.8 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 172.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 145.1 |
GaN (mp-804) | <1 1 1> | <0 1 -1> | 153.1 |
SiO2 (mp-6930) | <1 0 1> | <1 -1 1> | 241.4 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 287.8 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 242.5 |
AlN (mp-661) | <1 0 0> | <1 -1 0> | 157.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 193.5 |
CeO2 (mp-20194) | <1 0 0> | <0 1 -1> | 153.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 173.2 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 287.8 |
GaN (mp-804) | <1 0 1> | <0 1 -1> | 204.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 236.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 173.2 |
KCl (mp-23193) | <1 0 0> | <0 1 -1> | 204.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 -1> | 153.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 -1 0> | 314.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 -1> | 306.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 277.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 242.5 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 293.6 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 295.3 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 287.8 |
CdS (mp-672) | <0 0 1> | <0 1 -1> | 204.2 |
CdS (mp-672) | <1 0 0> | <1 -1 0> | 314.4 |
CdS (mp-672) | <1 0 1> | <1 -1 0> | 262.0 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 299.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 242.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 138.6 |
Te2W (mp-22693) | <0 0 1> | <1 -1 1> | 181.1 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 295.4 |
Te2W (mp-22693) | <1 1 1> | <1 0 0> | 241.8 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 242.5 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 311.8 |
TePb (mp-19717) | <1 0 0> | <1 -1 1> | 301.8 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 242.5 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 209.7 |
Te2Mo (mp-602) | <1 0 0> | <1 -1 -1> | 325.8 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 209.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 242.5 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 338.6 |
GaSe (mp-1943) | <1 0 0> | <0 1 -1> | 204.2 |
GaSe (mp-1943) | <1 0 1> | <0 1 -1> | 204.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 138.6 |
BN (mp-984) | <1 0 0> | <1 -1 -1> | 195.5 |
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 |
---|---|---|---|
Sn2P2O7 (mp-768330) | 0.5512 | 0.079 | 3 |
Mn6P7O24 (mp-504168) | 0.5031 | 0.003 | 3 |
Cr6P7O24 (mp-504359) | 0.4639 | 0.021 | 3 |
Cr2P2O7 (mp-705599) | 0.3488 | 0.000 | 3 |
V2P2O7 (mp-776066) | 0.5315 | 0.130 | 3 |
LiMnP2O7 (mp-762788) | 0.3373 | 0.178 | 4 |
LiMn4(PO4)3 (mp-504397) | 0.4280 | 0.041 | 4 |
ZnCuP2O7 (mvc-6712) | 0.2894 | 0.025 | 4 |
MgCuP2O7 (mvc-6731) | 0.2160 | 0.000 | 4 |
MgCrP2O7 (mvc-6967) | 0.1799 | 0.444 | 4 |
Li5Mn3Cu2(PO4)6 (mp-777701) | 0.5309 | 0.197 | 5 |
Li5Mn3Co2(PO4)6 (mp-763220) | 0.5550 | 0.083 | 5 |
Li2V2SiGeO10 (mp-771932) | 0.5457 | 0.046 | 5 |
NaLi2Mo2P3O14 (mp-566795) | 0.5788 | 0.000 | 5 |
Na6Al4Fe(Si4O13)2 (mp-698697) | 0.6198 | 0.043 | 5 |
Li4Mn2VNi3(PO4)6 (mp-770417) | 0.6268 | 0.075 | 6 |
Li4TiCo2Ni3(PO4)6 (mp-778251) | 0.6353 | 0.203 | 6 |
Li4TiCu2Ni3(PO4)6 (mp-776613) | 0.6422 | 0.101 | 6 |
Li4Mn2Fe3Sb(PO4)6 (mp-776752) | 0.6081 | 0.083 | 6 |
Li4TiMn2Ni3(PO4)6 (mp-776756) | 0.6466 | 0.069 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Zn Cr_pv P O |
Final Energy/Atom-6.9693 eV |
Corrected Energy-334.3671 eV
-334.3671 eV = -306.6510 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 8.0520 eV (MP Advanced 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)