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-1.423 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. |
Density7.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinI41/a [88] |
HallI 4bw 1bw |
Point Group4/m |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 124.8 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 251.1 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 192.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 124.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 296.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 224.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 299.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 124.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 321.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 199.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 274.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 124.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 199.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 274.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 199.6 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 87.4 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 224.6 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 224.6 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 251.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 124.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 174.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 192.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 274.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 199.6 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 249.5 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 87.4 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 324.4 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 224.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 224.6 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 251.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 124.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 199.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 324.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 124.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 149.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 324.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 349.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 321.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 124.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 174.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 374.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 224.6 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 321.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 174.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 249.5 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 236.8 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 299.4 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 192.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 49.9 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 199.6 |
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 |
---|---|---|---|
ThGeO4 (mp-9756) | 0.2939 | 0.024 | 3 |
GdAsO4 (mp-753911) | 0.2810 | 0.021 | 3 |
BiAsO4 (mp-561068) | 0.2417 | 0.005 | 3 |
ZrSiO4 (mp-11736) | 0.2816 | 0.080 | 3 |
SrZnCl4 (mp-23034) | 0.3129 | 0.013 | 3 |
CsPr(MoO4)2 (mp-649915) | 0.4693 | 0.000 | 4 |
Cr2AgBiO8 (mp-565669) | 0.4612 | 0.011 | 4 |
RbPr(MoO4)2 (mp-565901) | 0.4792 | 0.000 | 4 |
PrTl(MoO4)2 (mp-19579) | 0.4741 | 0.006 | 4 |
TlCl2 (mp-27205) | 0.4103 | 0.000 | 2 |
TlBr2 (mp-27398) | 0.4329 | 0.000 | 2 |
InI2 (mp-29312) | 0.3804 | 0.000 | 2 |
InBr2 (mp-568108) | 0.4245 | 0.000 | 2 |
GaCl2 (mp-568848) | 0.4414 | 0.000 | 2 |
KCaNd(PO4)2 (mp-676934) | 0.5163 | 0.000 | 5 |
K2HoPWO8 (mp-565678) | 0.5410 | 0.000 | 5 |
K2YbMoPO8 (mp-565817) | 0.5619 | 0.003 | 5 |
K2BiMoPO8 (mp-566924) | 0.5298 | 0.000 | 5 |
K2BiPWO8 (mp-566769) | 0.5322 | 0.001 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tl_d As O |
Final Energy/Atom-5.4231 eV |
Corrected Energy-70.6955 eV
-70.6955 eV = -65.0772 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)
|
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)