Final Magnetic Moment0.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.884 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density5.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.080 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 MauguinP21/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
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SubclassificationLCEBR†
|
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> | <0 0 1> | 255.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 255.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 182.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 219.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 219.1 |
SiO2 (mp-6930) | <0 0 1> | <1 1 -1> | 175.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 215.0 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 209.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 219.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 219.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 109.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 255.6 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 182.6 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 279.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 292.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 255.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 219.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 219.1 |
BN (mp-984) | <0 0 1> | <1 1 -1> | 175.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 219.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 328.6 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 255.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 328.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 146.1 |
Al (mp-134) | <1 1 0> | <0 0 1> | 109.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 292.1 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 292.1 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 -1> | 175.2 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 182.6 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 255.6 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 182.6 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 328.6 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 328.6 |
TeO2 (mp-2125) | <1 1 0> | <1 0 -1> | 286.6 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 328.6 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 255.6 |
LiTaO3 (mp-3666) | <1 1 1> | <0 0 1> | 255.6 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 255.6 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 255.6 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 255.6 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 109.5 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 255.6 |
TiO2 (mp-2657) | <1 1 0> | <1 0 -1> | 286.6 |
C (mp-66) | <1 0 0> | <0 0 1> | 328.6 |
C (mp-66) | <1 1 1> | <1 1 -1> | 175.2 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 219.1 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 219.1 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 139.8 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 255.6 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 182.6 |
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 |
---|---|---|---|
Li5Fe5O12 (mp-771687) | 0.5172 | 0.091 | 3 |
CaCr2O4 (mvc-11984) | 0.5307 | 0.182 | 3 |
CsEr3Se5 (mp-17410) | 0.5415 | 0.000 | 3 |
Li2(NiO2)3 (mp-773252) | 0.5074 | 0.241 | 3 |
TlIn5Se7 (mp-574279) | 0.2049 | 0.020 | 3 |
Li4TiCo5O12 (mp-771514) | 0.5030 | 0.143 | 4 |
Li4Fe5NiO12 (mp-770801) | 0.4957 | 0.105 | 4 |
Li4Fe5CoO12 (mp-769792) | 0.4977 | 0.108 | 4 |
Li4FeCo5O12 (mp-771206) | 0.5038 | 0.059 | 4 |
Li4MnFe5O12 (mp-771089) | 0.5060 | 0.112 | 4 |
In6Se7 (mp-567596) | 0.2562 | 0.042 | 2 |
In6S7 (mp-555853) | 0.0705 | 0.008 | 2 |
Li4Ti3Mn4(CoO9)2 (mp-775615) | 0.6128 | 0.135 | 5 |
Li4Ti2Mn3(Fe2O9)2 (mp-769444) | 0.5335 | 0.080 | 5 |
Li4Ti4MnCr4O18 (mp-769442) | 0.5939 | 0.092 | 5 |
Li4Ti2V3Cr4O18 (mp-775447) | 0.5828 | 0.084 | 5 |
Li4Ti2Fe4(CoO6)3 (mp-776197) | 0.6103 | 0.217 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tl_d In_d S |
Final Energy/Atom-3.9936 eV |
Corrected Energy-110.8760 eV
Uncorrected energy = -103.8340 eV
Composition-based energy adjustment (-0.503 eV/atom x 14.0 atoms) = -7.0420 eV
Corrected energy = -110.8760 eV
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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)