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-2.993 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.053 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. |
Density2.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV2O3 + Li2Si2O5 + SiO2 |
Band Gap2.939 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 221.6 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 -1> | 221.6 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 210.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 255.3 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 88.0 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 246.8 |
AlN (mp-661) | <1 1 1> | <1 -1 1> | 305.3 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 263.6 |
CeO2 (mp-20194) | <1 1 0> | <1 -1 0> | 299.4 |
GaAs (mp-2534) | <1 0 0> | <0 1 -1> | 258.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 332.3 |
GaAs (mp-2534) | <1 1 1> | <1 1 -1> | 275.6 |
BaF2 (mp-1029) | <1 0 0> | <0 1 -1> | 207.0 |
GaN (mp-804) | <0 0 1> | <1 -1 -1> | 250.0 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 166.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 264.6 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 204.2 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 246.8 |
KCl (mp-23193) | <1 0 0> | <0 1 -1> | 207.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 221.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 -1> | 258.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 316.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 -1> | 258.8 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 211.7 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 263.6 |
ZnSe (mp-1190) | <1 0 0> | <0 1 -1> | 258.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 332.3 |
ZnSe (mp-1190) | <1 1 1> | <1 1 -1> | 275.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 166.2 |
CdS (mp-672) | <0 0 1> | <0 1 -1> | 258.8 |
CdS (mp-672) | <1 0 0> | <1 -1 1> | 229.0 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 254.3 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 264.1 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 166.2 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 263.6 |
Te2W (mp-22693) | <0 0 1> | <1 -1 0> | 239.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 264.1 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 277.0 |
YVO4 (mp-19133) | <1 0 1> | <0 1 -1> | 207.0 |
TePb (mp-19717) | <1 0 0> | <0 1 -1> | 207.0 |
Te2Mo (mp-602) | <0 0 1> | <1 -1 0> | 119.7 |
Te2Mo (mp-602) | <1 0 1> | <1 1 -1> | 275.6 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 276.3 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 263.6 |
GaSe (mp-1943) | <1 0 1> | <1 0 -1> | 277.0 |
BN (mp-984) | <0 0 1> | <1 1 1> | 246.8 |
BN (mp-984) | <1 0 0> | <0 1 -1> | 155.3 |
BN (mp-984) | <1 0 1> | <1 0 0> | 255.3 |
BN (mp-984) | <1 1 0> | <1 -1 0> | 239.5 |
BN (mp-984) | <1 1 1> | <1 -1 0> | 239.5 |
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 |
---|---|---|---|
Be2P2O7 (mp-779108) | 0.6870 | 0.019 | 3 |
Li2Si2O5 (mp-4117) | 0.6988 | 0.000 | 3 |
SnGeO3 (mp-769144) | 0.6664 | 0.017 | 3 |
Mn2Si4O11 (mp-768088) | 0.6734 | 0.090 | 3 |
Cu2As2O7 (mp-13128) | 0.6532 | 0.014 | 3 |
Li2Fe2Si8O19 (mp-765416) | 0.5183 | 0.175 | 4 |
LiMnSi3O8 (mp-761967) | 0.4890 | 0.085 | 4 |
LiCo2(PO4)2 (mp-769426) | 0.4684 | 0.404 | 4 |
LiSi3BiO8 (mp-766179) | 0.5084 | 0.079 | 4 |
LiSi3BiO8 (mp-757127) | 0.5015 | 0.095 | 4 |
SiO2 (mp-557723) | 0.7269 | 0.275 | 2 |
P3N5 (mp-567907) | 0.7499 | 0.000 | 2 |
NaLi2Al3(SiO4)3 (mp-693857) | 0.5999 | 0.109 | 5 |
NaAl3Tl2(SiO4)3 (mp-677233) | 0.6352 | 0.108 | 5 |
Na2Li5Al7Si29O72 (mp-694958) | 0.6059 | 0.054 | 5 |
K6Al11Si13Ag5O48 (mp-686585) | 0.6692 | 0.171 | 5 |
Rb9Na2Al11Si13O48 (mp-720212) | 0.6775 | 0.114 | 5 |
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-7.5740 eV |
Corrected Energy-423.0484 eV
-423.0484 eV = -393.8471 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 6.7280 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)