Final Magnetic Moment16.000 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-2.680 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.051 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. |
Density3.40 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Cr5(Si2O7)2 + SiO2 + Li2Si2O5 |
Band Gap1.457 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 1 -1> | 230.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 215.4 |
Al (mp-134) | <1 0 0> | <1 0 -1> | 279.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 269.2 |
GaN (mp-804) | <1 0 0> | <1 -1 1> | 99.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 269.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 269.2 |
GaN (mp-804) | <1 1 1> | <1 -1 1> | 299.5 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 -1> | 300.7 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 323.1 |
SiO2 (mp-6930) | <1 0 0> | <1 -1 0> | 192.4 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 161.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 93.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 215.4 |
SiC (mp-7631) | <0 0 1> | <1 -1 1> | 99.8 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 269.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 -1> | 300.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 279.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 269.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 232.2 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 279.6 |
LiF (mp-1138) | <1 1 0> | <0 1 -1> | 300.7 |
LiF (mp-1138) | <1 1 1> | <1 -1 0> | 288.6 |
TiO2 (mp-2657) | <0 0 1> | <1 -1 -1> | 239.6 |
TiO2 (mp-2657) | <1 0 0> | <1 0 -1> | 279.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 269.2 |
Te2W (mp-22693) | <0 1 1> | <0 1 -1> | 225.5 |
TiO2 (mp-2657) | <1 0 1> | <1 0 1> | 286.1 |
TiO2 (mp-2657) | <1 1 1> | <0 1 1> | 204.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 154.8 |
C (mp-66) | <1 0 0> | <1 0 0> | 77.4 |
C (mp-66) | <1 1 0> | <1 0 1> | 286.1 |
TePb (mp-19717) | <1 1 1> | <1 -1 1> | 299.5 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 -1> | 93.2 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 323.1 |
GdScO3 (mp-5690) | <1 1 1> | <0 0 1> | 215.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 186.4 |
Ag (mp-124) | <1 0 0> | <0 1 -1> | 225.5 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 286.9 |
Mg (mp-153) | <1 0 0> | <1 -1 1> | 99.8 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 323.1 |
Mg (mp-153) | <1 1 1> | <1 -1 1> | 299.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 190.7 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 215.2 |
BN (mp-984) | <0 0 1> | <0 1 -1> | 225.5 |
BN (mp-984) | <1 0 0> | <1 0 0> | 77.4 |
BN (mp-984) | <1 0 1> | <1 0 -1> | 279.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 269.2 |
BN (mp-984) | <1 1 1> | <0 0 1> | 269.2 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 1 -1> | 230.8 |
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 |
---|---|---|---|
LiMnF3 (mp-778800) | 0.5678 | 0.076 | 3 |
NaAsO3 (mp-17868) | 0.4879 | 0.002 | 3 |
MgSiO3 (mp-557803) | 0.5558 | 0.031 | 3 |
LiAsO3 (mp-559767) | 0.5462 | 0.036 | 3 |
MgSiO3 (mp-1020124) | 0.5468 | 0.028 | 3 |
Li2Cu(PO3)3 (mp-849327) | 0.4912 | 0.087 | 4 |
Li2Fe4Si4O13 (mp-761705) | 0.3502 | 0.269 | 4 |
Li2Cr2Si2O7 (mp-762392) | 0.4879 | 0.098 | 4 |
Li2CoP2O7 (mp-761658) | 0.4862 | 0.047 | 4 |
ZnCu(GeO3)2 (mvc-8020) | 0.4655 | 0.106 | 4 |
Li6CoCu3(PO4)4 (mp-775260) | 0.5529 | 0.099 | 5 |
Na6Al4Fe(Si4O13)2 (mp-39647) | 0.6292 | 0.043 | 5 |
KNaZnP2O7 (mp-554157) | 0.6303 | 0.000 | 5 |
SrMgP3N5O2 (mp-1020629) | 0.5628 | 0.000 | 5 |
Na6Al4Fe(Si4O13)2 (mp-42298) | 0.6335 | 0.000 | 5 |
CaMg2TiAl2SiO10 (mp-534863) | 0.7425 | 0.026 | 6 |
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-7.5181 eV |
Corrected Energy-380.1974 eV
-380.1974 eV = -345.8339 eV (uncorrected energy) - 18.2595 eV (MP Anion Correction) - 16.1040 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)