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-2.777 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.018 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. |
Density3.57 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Si2O5 + Cr2O3 |
Band Gap2.548 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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) | <0 0 1> | <0 1 0> | 194.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 110.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 55.1 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 194.9 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 243.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 65.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 137.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 291.9 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 303.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 220.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 229.0 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 305.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 176.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 194.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 192.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 55.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 117.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 303.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 247.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 65.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 137.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 117.6 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 305.3 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 146.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 247.9 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 58.8 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 194.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 137.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 330.5 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 340.6 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 194.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 65.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 303.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 192.8 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 152.7 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 192.8 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 58.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 117.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 294.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 117.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 324.8 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 192.8 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 192.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 176.5 |
BN (mp-984) | <1 0 0> | <1 1 0> | 76.3 |
BN (mp-984) | <1 1 0> | <1 1 0> | 229.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 220.3 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 223.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 137.7 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 294.1 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.00000 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.94 | 0.00 | 0.00 |
0.00 | 3.92 | 0.00 |
0.00 | 0.00 | 3.86 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.28 | 0.00 | 0.00 |
0.00 | 8.96 | 0.00 |
0.00 | 0.00 | 8.27 |
Polycrystalline dielectric constant
εpoly∞
3.91
|
Polycrystalline dielectric constant
εpoly
8.84
|
Refractive Index n1.98 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zn2SiO4 (mp-1020609) | 0.1867 | 0.083 | 3 |
Mg2SiO4 (mp-2895) | 0.2098 | 0.000 | 3 |
Co2SiO4 (mp-25474) | 0.2186 | 0.000 | 3 |
Co2SiO4 (mp-555558) | 0.1914 | 0.617 | 3 |
Si(NiO2)2 (mp-19072) | 0.1989 | 0.000 | 3 |
LiScGeO4 (mp-504948) | 0.1666 | 0.008 | 4 |
LiMgAsO4 (mp-8870) | 0.1869 | 0.001 | 4 |
LiMnAsO4 (mp-25044) | 0.1896 | 0.000 | 4 |
LiFeSiO4 (mp-863851) | 0.1553 | 0.021 | 4 |
LiVSiO4 (mp-766923) | 0.1243 | 0.081 | 4 |
Fe3O4 (mp-715491) | 0.4945 | 0.017 | 2 |
Fe3O4 (mp-567124) | 0.5091 | 0.017 | 2 |
Mn3N4 (mp-1080204) | 0.4404 | 0.172 | 2 |
Cr3N4 (mp-1014358) | 0.3667 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.4746 | 0.060 | 2 |
Li4CuNi3(PO4)4 (mp-767664) | 0.3345 | 0.014 | 5 |
Li2CoNi(PO4)2 (mp-761996) | 0.3113 | 0.016 | 5 |
Li4MnNi3(PO4)4 (mp-767260) | 0.3368 | 0.005 | 5 |
Li4CoNi3(PO4)4 (mp-853138) | 0.3236 | 0.013 | 5 |
Li2FeNi(PO4)2 (mp-769706) | 0.3247 | 0.002 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.3781 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.3854 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.3857 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.3888 | 0.466 | 6 |
Li3MnFeCo(PO4)3 (mp-764867) | 0.3888 | 0.031 | 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-7.3422 eV |
Corrected Energy-224.8698 eV
-224.8698 eV = -205.5811 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 8.0520 eV (MP Advanced Correction)
|
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)