material
Tb2Zn17
ID:
mp-568012
DOI:
10.17188/1274178
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-0.250 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. |
Density7.72 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Electronic Structure
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
Band Structure and Density of States
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] |
|---|---|---|---|
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 209.3 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 279.1 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 209.3 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 279.1 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 69.8 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 279.1 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 69.8 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 279.1 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 69.8 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 279.1 |
| Te2W (mp-22693) | <0 1 0> | <0 0 1> | 279.1 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 209.3 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 209.3 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 69.8 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 209.3 |
| Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 279.1 |
| Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 279.1 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 69.8 |
| SiC (mp-7631) | <0 0 1> | <0 0 1> | 209.3 |
| LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 69.8 |
| TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 118.7 |
| GaP (mp-2490) | <1 1 1> | <0 0 1> | 209.3 |
| Ni (mp-23) | <1 1 1> | <0 0 1> | 279.1 |
| PbSe (mp-2201) | <1 1 1> | <0 0 1> | 69.8 |
| Si (mp-149) | <1 1 1> | <0 0 1> | 209.3 |
| CdSe (mp-2691) | <1 1 0> | <0 0 1> | 279.1 |
| CdSe (mp-2691) | <1 1 1> | <0 0 1> | 69.8 |
| MgO (mp-1265) | <1 1 1> | <0 0 1> | 279.1 |
| GaSb (mp-1156) | <1 1 0> | <0 0 1> | 279.1 |
| GaSb (mp-1156) | <1 1 1> | <0 0 1> | 69.8 |
| Cu (mp-30) | <1 1 1> | <0 0 1> | 69.8 |
| TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 118.7 |
| Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 209.3 |
| CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 209.3 |
| PbSe (mp-2201) | <1 1 0> | <0 0 1> | 279.1 |
| Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 69.8 |
| SiC (mp-11714) | <0 0 1> | <0 0 1> | 209.3 |
| Au (mp-81) | <1 1 1> | <0 0 1> | 209.3 |
| YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 118.7 |
| YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 139.5 |
| YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 237.3 |
| CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 279.1 |
| CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 279.1 |
| MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 118.7 |
| Cu (mp-30) | <1 1 0> | <0 0 1> | 279.1 |
| ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 279.1 |
| ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 69.8 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Sm2Cr2Fe15 (mp-3890) | 0.7294 | 0.210 | 3 |
| Nd2Zn15Ge2 (mp-542178) | 0.4336 | 0.046 | 3 |
| Ce2Al2Co15 (mp-16484) | 0.7043 | 0.040 | 3 |
| Y2Zn17 (mp-17639) | 0.0137 | 0.000 | 2 |
| Ho2Zn17 (mp-30713) | 0.0320 | 0.000 | 2 |
| Er2Zn17 (mp-30963) | 0.0453 | 0.000 | 2 |
| Dy2Zn17 (mp-30964) | 0.0171 | 0.000 | 2 |
| Gd2Zn17 (mp-570143) | 0.0378 | 0.000 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tb_3 Zn |
Final Energy/Atom-1.8651 eV |
Corrected Energy-35.4373 eV
-35.4373 eV = -35.4373 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 652991
- 104244
Submitted by
User remarks:
- Terbium zinc (2/17)
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)