material
U2Te5
ID:
mp-573810
DOI:
10.17188/1276526
Final Magnetic Moment8.407 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-0.585 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. |
Density8.39 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
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
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <0 0 1> | <1 0 0> | 332.3 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 178.9 |
| AlN (mp-661) | <1 0 1> | <1 0 0> | 281.1 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 153.3 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 102.2 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 76.7 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 332.3 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 178.9 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 178.9 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 255.6 |
| GaN (mp-804) | <1 1 1> | <1 0 0> | 153.3 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 281.1 |
| KCl (mp-23193) | <1 1 0> | <1 0 0> | 230.0 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 281.1 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 76.7 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 102.2 |
| MgO (mp-1265) | <1 0 0> | <1 0 0> | 127.8 |
| MgO (mp-1265) | <1 1 0> | <1 0 0> | 25.6 |
| MgO (mp-1265) | <1 1 1> | <1 0 0> | 127.8 |
| TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 230.0 |
| TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 255.6 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 281.1 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 204.5 |
| KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 357.8 |
| CdS (mp-672) | <0 0 1> | <1 0 0> | 178.9 |
| CdS (mp-672) | <1 0 0> | <1 0 -1> | 145.0 |
| CdS (mp-672) | <1 0 1> | <1 0 0> | 127.8 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 51.1 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 306.7 |
| C (mp-66) | <1 1 0> | <1 0 0> | 204.5 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 332.3 |
| GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 281.1 |
| Mg (mp-153) | <0 0 1> | <1 0 0> | 178.9 |
| Mg (mp-153) | <1 0 0> | <1 0 0> | 178.9 |
| Mg (mp-153) | <1 0 1> | <1 0 0> | 255.6 |
| Mg (mp-153) | <1 1 0> | <1 0 0> | 306.7 |
| Mg (mp-153) | <1 1 1> | <1 0 0> | 153.3 |
| Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 127.8 |
| Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 281.1 |
| Ag (mp-124) | <1 0 0> | <1 0 0> | 51.1 |
| Ag (mp-124) | <1 1 0> | <1 0 -1> | 145.0 |
| LaF3 (mp-905) | <0 0 1> | <1 0 0> | 306.7 |
| PbS (mp-21276) | <1 0 0> | <1 0 0> | 178.9 |
| Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 332.3 |
| GaSe (mp-1943) | <0 0 1> | <1 0 0> | 357.8 |
| PbS (mp-21276) | <1 1 0> | <1 0 0> | 51.1 |
| PbS (mp-21276) | <1 1 1> | <1 0 0> | 306.7 |
| GaP (mp-2490) | <1 0 0> | <1 0 0> | 153.3 |
| InP (mp-20351) | <1 0 0> | <1 0 0> | 178.9 |
| InP (mp-20351) | <1 1 0> | <1 0 0> | 51.1 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| TaSe3 (mp-29652) | 0.6186 | 0.000 | 2 |
| HfTe3 (mp-1025459) | 0.5507 | 0.025 | 2 |
| UTe2 (mp-666) | 0.4726 | 0.000 | 2 |
| NbSe3 (mp-525) | 0.5915 | 0.000 | 2 |
| ZrTe3 (mp-2089) | 0.5351 | 0.000 | 2 |
| NbPSe (mp-7524) | 0.7269 | 0.051 | 3 |
| K(USe3)2 (mp-12414) | 0.7206 | 0.000 | 3 |
| TiTeAs (mp-11113) | 0.5973 | 0.000 | 3 |
| NbPS (mp-27471) | 0.5917 | 0.057 | 3 |
| Te4MoBr (mp-29190) | 0.7392 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points256 |
U Values-- |
PseudopotentialsVASP PAW: U Te |
Final Energy/Atom-6.0566 eV |
Corrected Energy-84.7929 eV
-84.7929 eV = -84.7929 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 78888
- 84341
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)