material
Ca3Yb2Zr3Ti8O28
ID:
mp-676491
DOI:
10.17188/1283070
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-3.214 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.361 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. |
Density4.27 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaZrTi2O7 + YbTiO3 + O2 |
Band Gap2.714 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 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
Electronic Structure
Band Structure and Density of States
X-Ray Diffraction
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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.
Apply Gaussian smoothing:
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] |
|---|---|---|---|
| GaN (mp-804) | <0 0 1> | <0 1 0> | 233.1 |
| LaAlO3 (mp-2920) | <1 0 0> | <1 0 -1> | 290.6 |
| KCl (mp-23193) | <1 1 0> | <1 0 0> | 238.3 |
| AlN (mp-661) | <1 0 1> | <1 -1 1> | 107.6 |
| KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 310.8 |
| KTaO3 (mp-3614) | <1 1 1> | <0 1 -1> | 288.1 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 238.3 |
| SiO2 (mp-6930) | <1 1 0> | <1 -1 0> | 246.5 |
| TePb (mp-19717) | <1 1 0> | <1 0 0> | 238.3 |
| LiF (mp-1138) | <1 0 0> | <0 1 0> | 310.8 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 238.3 |
| LiF (mp-1138) | <1 1 1> | <0 1 -1> | 288.1 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 274.9 |
| Ag (mp-124) | <1 1 0> | <0 1 0> | 310.8 |
| Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 238.3 |
| BN (mp-984) | <1 1 0> | <1 1 0> | 133.9 |
| BN (mp-984) | <0 0 1> | <1 0 0> | 158.9 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 137.5 |
| BN (mp-984) | <1 0 1> | <0 0 1> | 137.5 |
| Al (mp-134) | <1 1 1> | <0 1 -1> | 288.1 |
| LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 233.1 |
| MoS2 (mp-1434) | <0 0 1> | <1 -1 0> | 246.5 |
| Al (mp-134) | <1 0 0> | <0 1 0> | 310.8 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 1 -1> | 288.1 |
| TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 77.7 |
| TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 317.7 |
| C (mp-66) | <1 0 0> | <1 0 0> | 317.7 |
| C (mp-66) | <1 1 0> | <0 1 0> | 233.1 |
| C (mp-66) | <1 1 1> | <1 1 0> | 133.9 |
| Mg (mp-153) | <0 0 1> | <1 -1 0> | 246.5 |
| PbSe (mp-2201) | <1 1 1> | <1 1 0> | 133.9 |
| BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 317.7 |
| BaTiO3 (mp-5986) | <1 1 1> | <0 1 0> | 233.1 |
| NdGaO3 (mp-3196) | <0 1 0> | <1 -1 -1> | 213.2 |
| SiC (mp-11714) | <0 0 1> | <1 0 0> | 238.3 |
| MoSe2 (mp-1634) | <0 0 1> | <0 1 -1> | 96.0 |
| Ga2O3 (mp-886) | <1 1 0> | <0 1 1> | 221.8 |
| Ga2O3 (mp-886) | <1 0 0> | <1 -1 0> | 164.3 |
| WS2 (mp-224) | <0 0 1> | <1 -1 0> | 246.5 |
| CdSe (mp-2691) | <1 1 1> | <1 1 0> | 133.9 |
| C (mp-48) | <0 0 1> | <0 1 1> | 110.9 |
| C (mp-48) | <1 0 0> | <1 1 0> | 133.9 |
| WSe2 (mp-1821) | <0 0 1> | <0 1 -1> | 96.0 |
| ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 206.2 |
| CaCO3 (mp-3953) | <0 0 1> | <1 1 0> | 133.9 |
| YAlO3 (mp-3792) | <1 0 0> | <1 1 1> | 160.8 |
| YAlO3 (mp-3792) | <1 0 1> | <1 -1 0> | 246.5 |
| YAlO3 (mp-3792) | <1 1 1> | <0 1 0> | 310.8 |
| CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 206.2 |
| CdWO4 (mp-19387) | <0 0 1> | <1 -1 -1> | 213.2 |
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 |
|---|---|---|---|
| Mn6O5F7 (mp-764164) | 0.6644 | 0.095 | 3 |
| Cd(Bi9O14)2 (mp-676545) | 0.7116 | 0.580 | 3 |
| Sr22Nb10O47 (mp-685295) | 0.7252 | 0.131 | 3 |
| Mn6O5F7 (mp-849517) | 0.6791 | 0.085 | 3 |
| Li3V4O11F (mp-764208) | 0.6760 | 0.090 | 4 |
| Ca2Ti6N2O11 (mp-756444) | 0.7352 | 0.072 | 4 |
| CaTi(GeO3)2 (mvc-8112) | 0.7339 | 0.058 | 4 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Yb_2 Zr_sv Ti_pv O |
Final Energy/Atom-8.2909 eV |
Corrected Energy-377.8538 eV
-377.8538 eV = -364.7996 eV (uncorrected energy) - 13.0542 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
User remarks:
- Ordering of Disordered Crystal
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)