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-3.499 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.030 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. |
Density6.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTm3B5O12 + Tm2O3 |
Band Gap4.507 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 MauguinAma2 [40] |
HallA 2 2a |
Point Groupmm2 |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 308.8 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 123.5 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 135.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 247.3 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 263.2 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 315.0 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 225.0 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 142.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 123.5 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 247.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 164.8 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 320.8 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 263.2 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 249.5 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 302.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 213.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 270.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 131.6 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 320.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 164.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 192.3 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 302.2 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 308.8 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 135.0 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 71.3 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 320.8 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 213.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 247.3 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 135.0 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 213.8 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 285.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 249.5 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 142.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 82.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 219.8 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 315.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 142.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 192.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 320.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 247.3 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 142.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 137.4 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 180.0 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 302.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 185.3 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 137.4 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 178.2 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 61.8 |
TePb (mp-19717) | <1 1 1> | <1 0 1> | 308.8 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 213.8 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.53753 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.02531 | 0.00000 | 0.00000 |
0.40147 | -0.94890 | 1.67838 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max1.96940 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.16 | 0.00 | 0.00 |
0.00 | 3.66 | 0.00 |
0.00 | 0.00 | 3.34 |
Dielectric Tensor εij (total) |
||
---|---|---|
14.11 | 0.00 | 0.00 |
0.00 | 9.34 | 0.00 |
0.00 | 0.00 | 13.79 |
Polycrystalline dielectric constant
εpoly∞
3.39
|
Polycrystalline dielectric constant
εpoly
12.41
|
Refractive Index n1.84 |
Potentially ferroelectric?Unknown |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tm_3 B O |
Final Energy/Atom-8.2779 eV |
Corrected Energy-86.9925 eV
-86.9925 eV = -82.7787 eV (uncorrected energy) - 4.2137 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)