Final Magnetic Moment3.000 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-2.771 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. |
Density3.23 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.282 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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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) | <0 0 1> | <0 0 1> | 275.9 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 186.5 |
AlN (mp-661) | <1 1 0> | <1 -1 0> | 134.0 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 143.9 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 323.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 334.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 137.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 149.2 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 216.4 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 157.8 |
AlN (mp-661) | <1 0 1> | <1 1 -1> | 257.4 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 224.9 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 232.4 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 287.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 275.9 |
BaF2 (mp-1029) | <1 1 0> | <1 -1 0> | 223.4 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 222.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 193.1 |
GaN (mp-804) | <1 1 0> | <1 1 -1> | 205.9 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 262.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 111.4 |
SiO2 (mp-6930) | <1 0 1> | <1 -1 -1> | 103.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 186.5 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 251.8 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 259.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 186.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 174.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 232.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 -1> | 293.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 303.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 290.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 157.8 |
YVO4 (mp-19133) | <1 0 0> | <0 1 -1> | 183.3 |
YVO4 (mp-19133) | <1 1 0> | <1 -1 0> | 134.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 275.9 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 259.8 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 303.4 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 232.4 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 259.8 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 224.9 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 232.4 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 287.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 224.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 -1 -1> | 207.6 |
GaSe (mp-1943) | <0 0 1> | <0 1 -1> | 256.6 |
GaSe (mp-1943) | <1 0 0> | <1 -1 -1> | 259.5 |
CdS (mp-672) | <0 0 1> | <1 -1 -1> | 155.7 |
CdS (mp-672) | <1 0 0> | <1 -1 0> | 89.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 193.1 |
CdS (mp-672) | <1 1 0> | <1 -1 -1> | 51.9 |
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 |
---|---|---|---|
Cr5(PO4)4 (mp-540446) | 0.5879 | 0.007 | 3 |
MgSiO3 (mp-1020125) | 0.6118 | 0.029 | 3 |
MgSiO3 (mp-1020361) | 0.6166 | 0.028 | 3 |
MgSiO3 (mp-1020117) | 0.6114 | 0.029 | 3 |
Cr5(PO4)4 (mp-775246) | 0.5898 | 0.007 | 3 |
LiPWO5 (mp-763520) | 0.2845 | 0.035 | 4 |
Li3Ni2(PO4)3 (mp-504271) | 0.4714 | 0.065 | 4 |
LiNbPO5 (mp-757734) | 0.4381 | 0.084 | 4 |
LiMoPO5 (mp-540137) | 0.2978 | 0.002 | 4 |
LiCrPO5 (mp-697762) | 0.4369 | 0.107 | 4 |
LiCoPO4F (mp-25487) | 0.1732 | 0.095 | 5 |
LiFePO4F (mp-25515) | 0.1353 | 0.000 | 5 |
LiMnPO4F (mp-25552) | 0.2494 | 0.000 | 5 |
LiVPO4F (mp-25619) | 0.1111 | 0.000 | 5 |
LiNiPO4F (mp-504104) | 0.2681 | 0.099 | 5 |
Li2VCrP2(O4F)2 (mp-765064) | 0.0919 | 0.000 | 6 |
Li2VFeP2(O4F)2 (mp-764494) | 0.1127 | 0.255 | 6 |
Li2VCrP2(O4F)2 (mp-861714) | 0.1333 | 0.089 | 6 |
Li2VCrP2(O4F)2 (mp-763890) | 0.1320 | 0.077 | 6 |
Li2VCrP2(O4F)2 (mp-763882) | 0.0988 | 0.022 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv P O F |
Final Energy/Atom-6.9415 eV |
Corrected Energy-120.7078 eV
-120.7078 eV = -111.0635 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction) - 4.0260 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)