Final Magnetic Moment2.002 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-2.709 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.177 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. |
Density3.04 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 Gap1.776 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 -1 1> | 280.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 211.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 264.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 264.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 273.0 |
GaN (mp-804) | <0 0 1> | <1 -1 0> | 294.5 |
GaN (mp-804) | <1 0 0> | <1 -1 0> | 220.9 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 307.7 |
GaN (mp-804) | <1 1 0> | <1 1 -1> | 208.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 273.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 264.4 |
SiO2 (mp-6930) | <1 0 0> | <1 -1 1> | 280.8 |
SiO2 (mp-6930) | <1 0 1> | <1 -1 -1> | 175.2 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 268.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 273.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 221.7 |
InAs (mp-20305) | <1 0 0> | <1 -1 1> | 187.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 -1 0> | 147.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 307.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 307.7 |
CdS (mp-672) | <0 0 1> | <0 1 -1> | 286.6 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 246.2 |
LiF (mp-1138) | <1 1 0> | <1 -1 -1> | 262.8 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 89.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 317.3 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 246.2 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 307.7 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 204.8 |
BN (mp-984) | <0 0 1> | <1 0 0> | 136.5 |
BN (mp-984) | <1 0 1> | <1 -1 -1> | 262.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 -1> | 286.6 |
Al (mp-134) | <1 1 0> | <0 1 0> | 307.7 |
LiGaO2 (mp-5854) | <0 1 1> | <1 -1 0> | 294.5 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 317.3 |
TeO2 (mp-2125) | <1 1 0> | <0 1 -1> | 286.6 |
SiC (mp-7631) | <0 0 1> | <0 1 -1> | 215.0 |
TiO2 (mp-2657) | <1 0 1> | <0 1 -1> | 286.6 |
C (mp-66) | <1 1 1> | <0 0 1> | 264.4 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 -1> | 221.7 |
Mg (mp-153) | <0 0 1> | <1 -1 1> | 280.8 |
CdS (mp-672) | <1 0 0> | <0 1 -1> | 143.3 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 307.7 |
Te2W (mp-22693) | <0 1 0> | <1 -1 0> | 220.9 |
Te2W (mp-22693) | <0 1 1> | <1 -1 0> | 294.5 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 307.7 |
Ag (mp-124) | <1 1 0> | <1 -1 -1> | 262.8 |
BN (mp-984) | <1 0 0> | <1 0 0> | 136.5 |
BN (mp-984) | <1 1 0> | <1 -1 0> | 294.5 |
MoS2 (mp-1434) | <0 0 1> | <1 -1 1> | 280.8 |
MoS2 (mp-1434) | <1 0 0> | <1 -1 -1> | 262.8 |
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 |
---|---|---|---|
Na2V2O5 (mp-780306) | 0.6712 | 0.141 | 3 |
Cu4(PO4)3 (mp-26742) | 0.6349 | 0.028 | 3 |
V2(CuO2)5 (mp-559440) | 0.6707 | 0.033 | 3 |
Zn3(PO4)2 (mp-553958) | 0.7013 | 0.026 | 3 |
Cr3(PO4)2 (mp-579247) | 0.6759 | 0.089 | 3 |
Li2Cu2Si4O11 (mp-766023) | 0.1983 | 0.068 | 4 |
LiFePO4 (mp-765963) | 0.5323 | 0.481 | 4 |
Li3Sb2(PO4)3 (mp-684539) | 0.5454 | 0.044 | 4 |
Li2Fe2Si4O11 (mp-761735) | 0.5226 | 0.182 | 4 |
Li2Mg2Si4O11 (mp-561336) | 0.5338 | 0.015 | 4 |
Li5Mn3Cu2(PO4)6 (mp-777701) | 0.5887 | 0.197 | 5 |
Na6Al4Fe(Si4O13)2 (mp-39647) | 0.4711 | 0.043 | 5 |
Na6Al4Fe(Si4O13)2 (mp-42298) | 0.5001 | 0.000 | 5 |
Na6Al4Fe(Si4O13)2 (mp-705484) | 0.5051 | 0.033 | 5 |
Na6Al4Fe(Si4O13)2 (mp-698697) | 0.4566 | 0.043 | 5 |
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-7.3146 eV |
Corrected Energy-301.4564 eV
-301.4564 eV = -277.9541 eV (uncorrected energy) - 15.4504 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)