Final Magnetic Moment13.021 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-1.857 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.175 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. |
Density6.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBa8Mn8O21 + Tl2O + BaMnO3 + Mn3O4 + ZnO |
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 MauguinP1 [1] |
HallP 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 172.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 301.2 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 243.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 143.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 229.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 -1> | 212.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 243.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 229.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 186.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 129.1 |
AlN (mp-661) | <1 1 0> | <1 -1 -1> | 107.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 301.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 -1> | 212.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 272.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 215.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 243.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 329.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 215.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 157.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 329.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 157.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 344.2 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 258.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 -1 -1> | 107.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 272.5 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 215.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 329.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 243.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 229.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 114.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 272.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 157.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 -1> | 212.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 186.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 315.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 172.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 186.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 114.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 100.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 114.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 315.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 172.1 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 344.2 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 157.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 114.7 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 223.0 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 243.8 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 301.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 258.1 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 229.4 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ca4Sn5S14 (mp-867030) | 0.7324 | 0.194 | 3 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Ba_sv Mn_pv Tl_d Zn O |
Final Energy/Atom-5.8562 eV |
Corrected Energy-123.3325 eV
-123.3325 eV = -111.2671 eV (uncorrected energy) - 7.0229 eV (MP Anion Correction) - 5.0426 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)