material
Tb11O20
ID:
mp-556069
DOI:
10.17188/1269153
Final Magnetic Moment7.000 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-3.476 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.075 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. |
Density7.72 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTb2O3 + O2 |
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 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
Band Structure
Density of States
sign indicates spin ↑ ↓
X-Ray Diffraction
-
Select radiation source:
- Cu
- Ag
- Mo
- Fe
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%)
X-Ray Absorption Spectra
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Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <1 0 0> | <0 1 0> | 202.5 |
| AlN (mp-661) | <1 1 0> | <1 1 -1> | 108.6 |
| CeO2 (mp-20194) | <1 0 0> | <0 1 -1> | 231.8 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 260.3 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 347.1 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 216.9 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 303.7 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 303.7 |
| SiO2 (mp-6930) | <1 1 1> | <1 -1 0> | 265.0 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 303.7 |
| DyScO3 (mp-31120) | <1 1 1> | <1 1 -1> | 217.2 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 347.1 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 303.7 |
| LiF (mp-1138) | <1 0 0> | <1 -1 0> | 265.0 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 303.7 |
| Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 216.9 |
| Ag (mp-124) | <1 1 0> | <1 1 -1> | 217.2 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 260.3 |
| CeO2 (mp-20194) | <1 1 0> | <1 -1 -1> | 296.6 |
| GaAs (mp-2534) | <1 0 0> | <1 -1 0> | 265.0 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 303.7 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 347.1 |
| SiO2 (mp-6930) | <1 0 0> | <1 1 -1> | 108.6 |
| DyScO3 (mp-31120) | <0 1 0> | <1 -1 1> | 293.8 |
| DyScO3 (mp-31120) | <1 0 0> | <0 1 -1> | 309.1 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 347.1 |
| ZnSe (mp-1190) | <1 0 0> | <1 -1 0> | 265.0 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 207.4 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 130.2 |
| CdS (mp-672) | <1 1 0> | <0 1 0> | 202.5 |
| CdS (mp-672) | <1 1 1> | <0 1 -1> | 154.6 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 347.1 |
| YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 103.7 |
| TePb (mp-19717) | <1 0 0> | <0 1 -1> | 309.1 |
| Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 166.2 |
| C (mp-66) | <1 0 0> | <0 1 0> | 270.0 |
| C (mp-66) | <1 1 0> | <1 1 -1> | 108.6 |
| C (mp-66) | <1 1 1> | <0 0 1> | 347.1 |
| GdScO3 (mp-5690) | <1 1 1> | <1 1 -1> | 217.2 |
| Mg (mp-153) | <0 0 1> | <1 -1 -1> | 296.6 |
| Mg (mp-153) | <1 0 0> | <0 0 1> | 303.7 |
| Mg (mp-153) | <1 0 1> | <0 0 1> | 303.7 |
| Mg (mp-153) | <1 1 0> | <0 1 0> | 202.5 |
| Mg (mp-153) | <1 1 1> | <0 0 1> | 347.1 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 303.7 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 43.4 |
| BN (mp-984) | <1 0 0> | <0 1 1> | 249.2 |
| BN (mp-984) | <1 0 1> | <0 0 1> | 260.3 |
| BN (mp-984) | <1 1 1> | <0 0 1> | 303.7 |
| LaF3 (mp-905) | <1 0 0> | <1 1 0> | 103.7 |
Elasticity
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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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Ce5O9 (mp-32613) | 0.3850 | 0.000 | 2 |
| Ce11O20 (mp-505619) | 0.4740 | 0.000 | 2 |
| Ce13O24 (mp-684627) | 0.5435 | 0.004 | 2 |
| Pr6O11 (mp-559771) | 0.3774 | 0.051 | 2 |
| Tb5O9 (mp-780625) | 0.4230 | 0.086 | 2 |
| Ce4ThO9 (mp-753456) | 0.4920 | 0.020 | 3 |
| CdBi3O7 (mp-34421) | 0.6920 | 0.210 | 3 |
| Ce6Y2O15 (mp-758094) | 0.6150 | 0.019 | 3 |
| Yb6U3O17 (mp-675015) | 0.6180 | 0.000 | 3 |
| Y10U4O27 (mp-685633) | 0.6374 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points16 |
U Values-- |
PseudopotentialsVASP PAW: Tb_3 O |
Final Energy/Atom-7.8487 eV |
Corrected Energy-257.3548 eV
-257.3548 eV = -243.3090 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 73823
Submitted by
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)