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-2.876 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.095 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. |
Density2.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Si2O5 + Fe2O3 + SiO2 + O2 |
Band Gap0.271 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] |
---|---|---|---|
GaAs (mp-2534) | <1 1 0> | <1 -1 -1> | 187.9 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 276.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 217.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 190.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 138.3 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 263.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 -1 -1> | 187.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 217.5 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 322.6 |
ZnSe (mp-1190) | <1 1 0> | <1 -1 -1> | 187.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 208.8 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 260.9 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 152.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 238.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 322.6 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 228.9 |
TePb (mp-19717) | <1 0 0> | <1 0 -1> | 208.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 208.8 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 333.5 |
Ag (mp-124) | <1 0 0> | <1 -1 -1> | 313.2 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 271.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 230.5 |
GaSe (mp-1943) | <1 1 1> | <1 1 -1> | 233.6 |
BN (mp-984) | <0 0 1> | <1 0 -1> | 260.9 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 156.6 |
BN (mp-984) | <1 0 1> | <1 -1 0> | 156.7 |
BN (mp-984) | <1 1 1> | <0 1 1> | 228.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 -1> | 260.9 |
Al (mp-134) | <1 0 0> | <1 0 -1> | 208.8 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 -1> | 217.9 |
LiGaO2 (mp-5854) | <1 0 1> | <1 -1 -1> | 313.2 |
CdTe (mp-406) | <1 1 0> | <1 1 -1> | 311.5 |
TeO2 (mp-2125) | <1 1 0> | <1 -1 -1> | 187.9 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 217.5 |
AlN (mp-661) | <0 0 1> | <1 -1 0> | 313.4 |
AlN (mp-661) | <1 0 0> | <1 -1 0> | 261.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 322.6 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 190.6 |
AlN (mp-661) | <1 1 1> | <1 -1 1> | 228.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 326.2 |
CeO2 (mp-20194) | <1 1 0> | <1 -1 -1> | 125.3 |
CeO2 (mp-20194) | <1 1 1> | <1 -1 -1> | 313.2 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 228.9 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 238.2 |
GaN (mp-804) | <0 0 1> | <1 -1 0> | 261.2 |
GaN (mp-804) | <1 0 1> | <1 -1 0> | 209.0 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 116.8 |
GaN (mp-804) | <1 1 1> | <0 1 -1> | 217.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 184.4 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 208.8 |
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 |
---|---|---|---|
V2Si4O11 (mp-868606) | 0.4473 | 0.139 | 3 |
Co4(P2O7)3 (mp-778880) | 0.6063 | 0.122 | 3 |
Fe4P7O24 (mp-504312) | 0.5866 | 0.173 | 3 |
V4P7O24 (mp-540336) | 0.5837 | 0.092 | 3 |
Fe4(P2O7)3 (mp-578661) | 0.6180 | 0.000 | 3 |
Li2Cr(Si2O5)3 (mp-767058) | 0.3767 | 0.114 | 4 |
Li2V(Si2O5)3 (mp-761649) | 0.2474 | 0.067 | 4 |
Li2Cu(PO3)4 (mp-26267) | 0.4709 | 0.038 | 4 |
Li2Cr(PO3)5 (mp-850882) | 0.4530 | 0.143 | 4 |
LiCu(PO3)4 (mp-672984) | 0.4277 | 0.053 | 4 |
Mn4Si3AsHO13 (mp-744991) | 0.6872 | 0.009 | 5 |
LiCrP2HO7 (mp-779952) | 0.6867 | 0.028 | 5 |
LiNi2P4H3O14 (mp-40575) | 0.6819 | 0.000 | 5 |
LiCo2P4H3O14 (mp-41701) | 0.6790 | 0.096 | 5 |
CaScSi3HO9 (mp-707027) | 0.5363 | 0.001 | 5 |
NaCoBP2H2O9 (mp-601388) | 0.7446 | 0.072 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv Si O |
Final Energy/Atom-7.2842 eV |
Corrected Energy-376.1776 eV
-376.1776 eV = -349.6429 eV (uncorrected energy) - 21.0687 eV (MP Anion Correction) - 5.4660 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)