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-2.775 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.072 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. |
Density2.72 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Si2O5 + V2O3 |
Band Gap2.599 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 MauguinPna21 [33] |
HallP 2c 2n |
Point Groupmm2 |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 1> | 63.6 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 288.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 139.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 139.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 278.7 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 318.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 174.2 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 254.6 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 190.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 313.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 174.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 139.3 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 318.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 313.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 278.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 278.7 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 213.0 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 268.9 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 268.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 139.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 278.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 69.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 254.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 243.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 144.2 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 268.9 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 243.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 216.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 69.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 209.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 174.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 104.5 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 179.3 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 190.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 216.3 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 266.3 |
YVO4 (mp-19133) | <1 1 1> | <0 1 1> | 254.6 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 266.3 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 288.5 |
Te2Mo (mp-602) | <1 1 0> | <0 1 1> | 190.9 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 254.6 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 213.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 209.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 240.2 |
GaSe (mp-1943) | <1 1 1> | <1 0 1> | 240.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 174.2 |
BN (mp-984) | <1 0 0> | <0 1 0> | 159.8 |
BN (mp-984) | <1 0 1> | <0 1 0> | 159.8 |
BN (mp-984) | <1 1 0> | <1 1 0> | 268.9 |
BN (mp-984) | <1 1 1> | <1 1 0> | 268.9 |
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.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Be(GaO2)2 (mp-676950) | 0.3482 | 0.116 | 3 |
Li2CrO4 (mp-769767) | 0.3982 | 0.020 | 3 |
Li2FeF4 (mp-777130) | 0.3925 | 0.350 | 3 |
Zn2SiO4 (mp-1020594) | 0.2242 | 0.010 | 3 |
Be(GaO2)2 (mp-757917) | 0.3869 | 0.000 | 3 |
LiVSiO4 (mp-767747) | 0.1452 | 0.069 | 4 |
LiFeSiO4 (mp-764348) | 0.1354 | 0.030 | 4 |
LiFeSiO4 (mp-763641) | 0.1565 | 0.033 | 4 |
LiFeSiO4 (mp-763635) | 0.0979 | 0.035 | 4 |
LiCoSiO4 (mp-543100) | 0.1330 | 0.217 | 4 |
Ge3N4 (mp-672289) | 0.6147 | 0.000 | 2 |
Cr3N4 (mp-1014369) | 0.5835 | 0.164 | 2 |
Si3N4 (mp-2245) | 0.6033 | 0.000 | 2 |
CN2 (mp-1077595) | 0.5656 | 0.691 | 2 |
Ti3N4 (mp-1080190) | 0.5667 | 0.118 | 2 |
YAl6Si18(N15O)2 (mp-677127) | 0.6091 | 0.092 | 5 |
Li4Ga3Si3IO12 (mp-557112) | 0.5171 | 0.000 | 5 |
Li4Al3Ge3IO12 (mp-557456) | 0.5751 | 0.000 | 5 |
Li4Ga3Si3ClO12 (mp-554203) | 0.5987 | 0.000 | 5 |
Li4Ga3Si3BrO12 (mp-556649) | 0.5682 | 0.000 | 5 |
Na2Li2Al3Si3ClO12 (mp-43030) | 0.5964 | 0.003 | 6 |
C (mp-680372) | 0.6455 | 0.407 | 1 |
C (mp-630227) | 0.7493 | 0.394 | 1 |
C (mp-568028) | 0.7323 | 0.529 | 1 |
C (mp-568410) | 0.5739 | 0.507 | 1 |
C (mp-1008374) | 0.6415 | 0.437 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Si O |
Final Energy/Atom-7.3059 eV |
Corrected Energy-222.3574 eV
Uncorrected energy = -204.5654 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.700 eV/atom x 4.0 atoms) = -6.8000 eV
Corrected energy = -222.3574 eV
|
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)