Final Magnetic Moment0.285 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.874 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.116 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. |
Density2.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaCl + Ti7Cl16 + Ti |
Band Gap0.000 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 MauguinPbam [55] |
Hall-P 2 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
|
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 263.5 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 138.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 210.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 210.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 342.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 342.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 289.8 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 171.4 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 230.5 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 322.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 263.5 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 138.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 237.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 316.1 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 237.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 171.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 210.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 289.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 105.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 237.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 257.1 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 230.5 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 171.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 158.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 342.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 194.6 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 269.0 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 322.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 97.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 289.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 210.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 210.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 158.1 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 257.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 289.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 210.8 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 237.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 89.7 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 265.4 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 265.4 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 269.0 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 237.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 131.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 210.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 342.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 184.4 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 230.5 |
GaSe (mp-1943) | <1 0 1> | <0 1 0> | 138.3 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 131.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 210.8 |
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 |
---|---|---|---|
Cd2SnO4 (mp-5966) | 0.3896 | 0.000 | 3 |
Na2CdCl4 (mp-28658) | 0.3193 | 0.008 | 3 |
Na2MnCl4 (mp-27280) | 0.2189 | 0.011 | 3 |
Mn2GeO4 (mp-25032) | 0.4002 | 0.068 | 3 |
Na2MgCl4 (mp-28657) | 0.2070 | 0.013 | 3 |
Li6Mn2O5F2 (mp-767468) | 0.5885 | 0.079 | 4 |
Li4Ti2Mn3O10 (mp-763669) | 0.5968 | 0.445 | 4 |
Li4Ti2Mn3O10 (mp-766150) | 0.5691 | 0.042 | 4 |
Li4Mn2Cu3O10 (mp-849495) | 0.6332 | 0.073 | 4 |
Li6V2O5F2 (mp-765257) | 0.6028 | 0.253 | 4 |
Cr3N4 (mp-1014365) | 0.5927 | 0.268 | 2 |
Ti3N4 (mp-1080192) | 0.7198 | 0.100 | 2 |
Cr3S4 (mp-1077959) | 0.7205 | 0.000 | 2 |
Cr3S4 (mp-964) | 0.7241 | 0.000 | 2 |
Ni5Cl6 (mp-1094110) | 0.7066 | 0.120 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Ti_pv Cl |
Final Energy/Atom-4.0929 eV |
Corrected Energy-62.2125 eV
Uncorrected energy = -57.3005 eV
Composition-based energy adjustment (-0.614 eV/atom x 8.0 atoms) = -4.9120 eV
Corrected energy = -62.2125 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)