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 OrderingNM |
Formation Energy / Atom-2.179 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.039 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. |
Density3.70 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaTlCl3 |
Band Gap4.145 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 MauguinCm [8] |
HallC 2y |
Point Groupm |
Crystal Systemmonoclinic |
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) | <1 1 1> | <1 1 1> | 247.4 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 142.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 82.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 41.2 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 206.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 206.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 291.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 164.9 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 247.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 329.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 82.5 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 233.2 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 288.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 123.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 206.1 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 58.3 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 58.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 123.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 174.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 206.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 123.7 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 329.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 329.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 164.9 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 164.9 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 164.9 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 291.5 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 164.9 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 329.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 291.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 291.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 247.4 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 285.7 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 123.7 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 164.9 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 247.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 247.4 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 285.7 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 164.9 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 164.9 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 285.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 291.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 174.9 |
BN (mp-984) | <0 0 1> | <1 1 0> | 233.2 |
MoS2 (mp-1434) | <1 1 0> | <1 1 0> | 116.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 82.5 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 0> | 174.9 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 247.4 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 123.7 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 206.1 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CsSrI3 (mp-998417) | 0.0792 | 0.032 | 3 |
RbSrCl3 (mp-998155) | 0.0544 | 0.041 | 3 |
RbPbBr3 (mp-998176) | 0.0858 | 0.050 | 3 |
TlAgBr3 (mp-998154) | 0.0807 | 0.043 | 3 |
RbPbCl3 (mp-998605) | 0.0612 | 0.038 | 3 |
Ba3Sr(CuO3)4 (mp-1099602) | 0.2133 | 0.071 | 4 |
Ba2VFeO6 (mp-1096782) | 0.2139 | 0.101 | 4 |
Sr2FeWO6 (mp-555520) | 0.1465 | 0.204 | 4 |
SrCa3Mn4O12 (mp-1076020) | 0.2163 | 0.103 | 4 |
SrCa3(CoO3)4 (mp-1076096) | 0.2242 | 0.108 | 4 |
Mn4N (mp-637576) | 0.2906 | 1.992 | 2 |
Fe2O3 (mp-1068212) | 0.2896 | 0.860 | 2 |
Fe4P (mp-20885) | 0.3025 | 0.686 | 2 |
Ni4O (mp-1094082) | 0.3027 | 1.732 | 2 |
Ni4N (mp-1094090) | 0.3027 | 0.067 | 2 |
Ba6Sr2CoCu7O24 (mp-1076247) | 0.1598 | 0.092 | 5 |
La5Sm3Ni7AgO24 (mp-1076249) | 0.1596 | 0.119 | 5 |
BaSr3Co2(CuO6)2 (mp-1076528) | 0.1843 | 0.094 | 5 |
Ba3SrCo(CuO4)3 (mp-1099886) | 0.1669 | 0.126 | 5 |
Sr5Ca3Ti5Mn3O24 (mp-1077659) | 0.1658 | 0.040 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.5897 | 0.065 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Tl_d Cl |
Final Energy/Atom-3.8033 eV |
Corrected Energy-20.8585 eV
Uncorrected energy = -19.0165 eV
Composition-based energy adjustment (-0.614 eV/atom x 3.0 atoms) = -1.8420 eV
Corrected energy = -20.8585 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)