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-2.604 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.021 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. |
Density2.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Si2O5 + Fe2O3 |
Band Gap3.027 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 MauguinPc [7] |
HallP 2yc |
Point Groupm |
Crystal Systemmonoclinic |
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 0> | <1 0 -1> | 157.6 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 199.2 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 215.7 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 298.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 353.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 132.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 88.3 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 246.8 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 143.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 137.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 -1> | 210.1 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 298.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 -1> | 86.7 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 262.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 220.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 132.4 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 99.6 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 134.7 |
SiO2 (mp-6930) | <0 0 1> | <1 1 -1> | 86.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 314.2 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 210.1 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 215.7 |
Ag (mp-124) | <1 1 1> | <1 0 -1> | 210.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 164.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 224.4 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 269.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 210.1 |
LiF (mp-1138) | <1 1 1> | <1 1 -1> | 86.7 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 157.6 |
BN (mp-984) | <1 1 1> | <1 0 0> | 134.7 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 -1> | 157.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 262.6 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 176.6 |
YVO4 (mp-19133) | <0 0 1> | <1 1 -1> | 260.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 262.6 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 88.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 309.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 220.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 309.0 |
Al (mp-134) | <1 1 1> | <1 1 -1> | 86.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 88.3 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 44.1 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 245.6 |
BN (mp-984) | <0 0 1> | <1 0 -1> | 262.6 |
BN (mp-984) | <1 0 1> | <1 0 -1> | 157.6 |
BN (mp-984) | <1 1 0> | <1 0 0> | 134.7 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 71.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 -1> | 262.6 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 210.1 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 132.4 |
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 |
---|---|---|---|
B2(CN2)3 (mp-989468) | 0.4482 | 0.437 | 3 |
Be(GaO2)2 (mp-676950) | 0.2814 | 0.116 | 3 |
Zn2SiO4 (mp-1020721) | 0.4150 | 0.111 | 3 |
Zn2SiO4 (mp-1020636) | 0.4484 | 0.052 | 3 |
Li2SO4 (mp-4556) | 0.4139 | 0.000 | 3 |
LiCoSiO4 (mp-763313) | 0.2372 | 0.246 | 4 |
LiFeSiO4 (mp-997531) | 0.2453 | 0.732 | 4 |
LiVSiO4 (mp-767068) | 0.1740 | 0.056 | 4 |
LiFeSiO4 (mp-762656) | 0.2632 | 0.070 | 4 |
LiFePO4 (mp-761469) | 0.2727 | 0.009 | 4 |
Cr3N4 (mp-1014369) | 0.6805 | 0.164 | 2 |
Si3N4 (mp-2245) | 0.7010 | 0.000 | 2 |
SiC2 (mp-1019097) | 0.6978 | 0.562 | 2 |
CN2 (mp-1077595) | 0.6631 | 0.691 | 2 |
Ti3N4 (mp-1080190) | 0.6629 | 0.119 | 2 |
Be3Fe4Si3SO12 (mp-627398) | 0.6186 | 0.203 | 5 |
Li4Ga3Si3IO12 (mp-557112) | 0.5854 | 0.000 | 5 |
Li4Ga3Si3ClO12 (mp-554203) | 0.6394 | 0.000 | 5 |
Li4Ga3Si3BrO12 (mp-556649) | 0.6206 | 0.000 | 5 |
Be3Fe4Si3TeO12 (mp-704630) | 0.6379 | 0.168 | 5 |
Na2Li2Al3Si3ClO12 (mp-43030) | 0.5660 | 0.003 | 6 |
C (mp-680372) | 0.7153 | 0.407 | 1 |
C (mp-568410) | 0.6306 | 0.507 | 1 |
C (mp-1008374) | 0.7118 | 0.437 | 1 |
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-6.8974 eV |
Corrected Energy-215.2966 eV
-215.2966 eV = -193.1280 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 10.9320 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)