Final Magnetic Moment6.000 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-2.246 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.008 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. |
Density5.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToEuTl(MoO4)2 |
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 MauguinP4/nnc [126] |
HallP 4 2 1n |
Point Group4/mmm |
Crystal Systemtetragonal |
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> | <1 0 0> | 306.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 202.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 40.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 173.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 202.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 306.9 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 287.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 324.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 40.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 202.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 81.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 294.3 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 294.3 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 184.2 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 324.6 |
BN (mp-984) | <0 0 1> | <1 0 0> | 245.6 |
BN (mp-984) | <1 0 0> | <1 0 1> | 294.3 |
BN (mp-984) | <1 1 0> | <1 0 1> | 294.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 121.7 |
LiNbO3 (mp-3731) | <1 1 1> | <1 1 0> | 260.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 260.4 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 260.4 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 220.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 284.0 |
Al (mp-134) | <1 1 0> | <1 0 1> | 294.3 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 162.3 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 202.8 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 260.4 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 306.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 162.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 284.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 202.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 40.6 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 284.0 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 202.8 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 220.7 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 202.8 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 173.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 260.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 220.7 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 162.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 162.3 |
C (mp-66) | <1 1 1> | <0 0 1> | 202.8 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 1> | 220.7 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 284.0 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 202.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 324.6 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 202.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 81.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 202.8 |
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 |
---|---|---|---|
ReAgO4 (mp-7094) | 0.4146 | 0.000 | 3 |
NaReO4 (mp-5558) | 0.4468 | 0.000 | 3 |
Ce(SeO4)2 (mp-21838) | 0.3929 | 0.000 | 3 |
BaWO4 (mp-1095315) | 0.4524 | 0.021 | 3 |
Th(MoO4)2 (mp-19683) | 0.4152 | 0.000 | 3 |
NdTl(MoO4)2 (mp-604498) | 0.0573 | 0.000 | 4 |
RbPr(MoO4)2 (mp-565901) | 0.0867 | 0.000 | 4 |
PrTl(MoO4)2 (mp-19579) | 0.0900 | 0.006 | 4 |
SmTl(MoO4)2 (mp-19640) | 0.0170 | 0.010 | 4 |
RbLa(MoO4)2 (mp-19687) | 0.1015 | 0.000 | 4 |
TlCl2 (mp-27205) | 0.6270 | 0.000 | 2 |
TlBr2 (mp-27398) | 0.5990 | 0.000 | 2 |
InI2 (mp-29312) | 0.5455 | 0.000 | 2 |
InBr2 (mp-568108) | 0.5350 | 0.000 | 2 |
GaCl2 (mp-568848) | 0.5228 | 0.000 | 2 |
KCaNd(PO4)2 (mp-676934) | 0.5170 | 0.000 | 5 |
K2HoPWO8 (mp-565678) | 0.5216 | 0.000 | 5 |
K2YbMoPO8 (mp-565817) | 0.5582 | 0.000 | 5 |
K2BiMoPO8 (mp-566924) | 0.5044 | 0.000 | 5 |
K2BiPWO8 (mp-566769) | 0.5100 | 0.001 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Eu Tl_d Mo_pv O |
Final Energy/Atom-7.3502 eV |
Corrected Energy-201.7649 eV
-201.7649 eV = -176.4043 eV (uncorrected energy) - 14.1240 eV (MP Advanced Correction) - 11.2366 eV (MP Anion 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)