material
ZnCuTeCl2O3
ID:
mp-680388
DOI:
10.17188/1283618
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-1.374 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.009 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. |
Density4.09 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZn2TeCl2O3 + CuCl2 + TeO2 + CuO |
Band Gap0.001 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 MauguinPccn [56] |
Hall-P 2ab 2ac |
Point Groupmmm |
Crystal Systemorthorhombic |
Electronic Structure
Band Structure and Density of States
X-Ray Diffraction
-
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- 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> | 237.6 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 162.1 |
| CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 118.8 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 231.4 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 231.4 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 308.6 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 308.6 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 231.4 |
| Te2W (mp-22693) | <0 1 0> | <0 0 1> | 154.3 |
| Ag (mp-124) | <1 1 1> | <1 0 1> | 179.5 |
| SiC (mp-7631) | <1 1 0> | <0 1 0> | 237.6 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 77.1 |
| BN (mp-984) | <1 0 1> | <1 0 0> | 162.1 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 231.4 |
| MgO (mp-1265) | <1 0 0> | <0 1 0> | 237.6 |
| MgO (mp-1265) | <1 1 0> | <0 0 1> | 77.1 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 1 1> | 141.6 |
| C (mp-66) | <1 1 0> | <1 0 1> | 179.5 |
| Mg (mp-153) | <1 1 0> | <0 0 1> | 231.4 |
| SiC (mp-7631) | <1 0 0> | <0 1 0> | 237.6 |
| KP(HO2)2 (mp-23959) | <1 1 1> | <0 0 1> | 154.3 |
| PbS (mp-21276) | <1 1 0> | <0 0 1> | 154.3 |
| InP (mp-20351) | <1 1 0> | <0 0 1> | 154.3 |
| Ni (mp-23) | <1 1 0> | <0 0 1> | 154.3 |
| Mg (mp-153) | <1 0 0> | <0 0 1> | 231.4 |
| BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 231.4 |
| SiC (mp-11714) | <1 0 0> | <0 0 1> | 154.3 |
| MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 154.3 |
| Ga2O3 (mp-886) | <1 0 1> | <0 1 0> | 237.6 |
| Si (mp-149) | <1 0 0> | <0 1 0> | 118.8 |
| Au (mp-81) | <1 1 1> | <1 0 1> | 179.5 |
| Ni (mp-23) | <1 0 0> | <0 0 1> | 308.6 |
| C (mp-48) | <1 0 1> | <0 1 0> | 118.8 |
| WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 154.3 |
| SiC (mp-11714) | <1 1 0> | <1 0 0> | 162.1 |
| ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 231.4 |
| CaCO3 (mp-3953) | <1 0 0> | <1 0 1> | 179.5 |
| CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 231.4 |
| TiO2 (mp-390) | <0 0 1> | <0 0 1> | 231.4 |
| MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 231.4 |
| YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 77.1 |
| YAlO3 (mp-3792) | <1 0 0> | <0 1 0> | 118.8 |
| YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 231.4 |
| Cu (mp-30) | <1 1 0> | <0 0 1> | 308.6 |
| LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 162.1 |
| TiO2 (mp-390) | <1 0 1> | <0 0 1> | 77.1 |
| Cu (mp-30) | <1 1 1> | <1 0 1> | 179.5 |
| LiAlO2 (mp-3427) | <1 1 0> | <0 1 1> | 141.6 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Na2BeO2 (mp-28588) | 0.7196 | 0.000 | 3 |
| LiAgF4 (mp-758054) | 0.6641 | 0.039 | 3 |
| LiAg(CO2)2 (mp-985572) | 0.6731 | 0.172 | 4 |
| BaCa(CoN2)2 (mvc-14421) | 0.6815 | 0.684 | 4 |
| LiAg(CO2)2 (mp-985575) | 0.5625 | 0.173 | 4 |
| Li2Fe(CO3)2 (mp-762005) | 0.6742 | 0.240 | 4 |
| Cd2TeCl2O3 (mp-950214) | 0.6870 | 0.005 | 4 |
| ZnCoTeBr2O3 (mp-645541) | 0.7499 | 0.088 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn Cu_pv Te Cl O |
Final Energy/Atom-4.3419 eV |
Corrected Energy-294.7373 eV
-294.7373 eV = -277.8824 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 391095
Submitted by
User remarks:
- Copper zinc tellurate(IV) dichloride
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)