Final Magnetic Moment3.006 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-2.898 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.041 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. |
Density3.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiO2 + Li2Si2O5 + Cr2O3 |
Band Gap2.955 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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 214.7 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 88.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 251.2 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 263.4 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 137.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 268.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 268.4 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 322.4 |
BaF2 (mp-1029) | <1 1 0> | <1 -1 1> | 235.6 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 258.0 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 229.2 |
GaN (mp-804) | <1 0 0> | <1 -1 -1> | 102.4 |
GaN (mp-804) | <1 1 0> | <1 -1 1> | 235.6 |
GaN (mp-804) | <1 1 1> | <1 -1 0> | 152.4 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 188.5 |
SiO2 (mp-6930) | <1 1 1> | <1 -1 1> | 157.1 |
KCl (mp-23193) | <1 1 0> | <1 -1 1> | 235.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 107.3 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 193.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 301.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 268.4 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 322.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 214.7 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 322.4 |
CdS (mp-672) | <1 0 0> | <1 -1 0> | 228.6 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 263.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 268.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 275.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 268.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 258.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 251.2 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 217.5 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 320.9 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 314.1 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 314.1 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 258.0 |
Te2W (mp-22693) | <1 1 1> | <1 -1 1> | 235.6 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 322.0 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 137.5 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 251.3 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 229.2 |
YVO4 (mp-19133) | <0 0 1> | <1 -1 1> | 157.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 301.5 |
TePb (mp-19717) | <1 1 0> | <1 -1 1> | 235.6 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 188.5 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 65.9 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 320.9 |
Te2Mo (mp-602) | <1 0 1> | <0 1 1> | 329.3 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 217.5 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 271.9 |
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 |
---|---|---|---|
Li2V5O12 (mp-776871) | 0.6599 | 0.016 | 3 |
Li2Cr5O12 (mp-773797) | 0.6304 | 0.425 | 3 |
Li3V5O12 (mp-777032) | 0.5913 | 0.133 | 3 |
Fe4As2O11 (mp-31803) | 0.6269 | 0.136 | 3 |
Al2SiO5 (mp-4934) | 0.6452 | 0.007 | 3 |
LiFe(SiO3)2 (mp-861172) | 0.3432 | 0.038 | 4 |
Li2Cr2P2O9 (mp-761438) | 0.4994 | 0.211 | 4 |
Li2V2P2O9 (mp-763654) | 0.5129 | 0.212 | 4 |
LiTi(SiO3)2 (mp-757048) | 0.1815 | 0.071 | 4 |
LiV(SiO3)2 (mp-761603) | 0.1308 | 0.040 | 4 |
Li4NbIn3(PO4)6 (mp-781789) | 0.5808 | 0.004 | 5 |
LiMn2P2HO8 (mp-779995) | 0.5589 | 0.036 | 5 |
LiFe2P2HO8 (mp-773622) | 0.5812 | 0.032 | 5 |
Li7TiFe3(PO4)6 (mp-766055) | 0.5442 | 0.059 | 5 |
NaCo3As3(HO6)2 (mp-541479) | 0.5888 | 0.052 | 5 |
Li4TiNi3Sn2(PO4)6 (mp-778249) | 0.6877 | 0.173 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.7178 | 0.114 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.7462 | 0.020 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.7193 | 0.331 | 6 |
Mn4Si4SnB2(HO9)2 (mp-743890) | 0.7358 | 0.000 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7475 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv Si O |
Final Energy/Atom-7.4856 eV |
Corrected Energy-243.2469 eV
-243.2469 eV = -224.5667 eV (uncorrected energy) - 12.6412 eV (MP Anion Correction) - 6.0390 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)