material
Ca2Ti6N2O11
ID:
mp-776452
DOI:
10.17188/1304275
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-3.174 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.058 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. |
Density3.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa2Ti3O8 + TiO2 + TiN + N2 |
Band Gap1.828 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 MauguinCm [8] |
HallC 2y |
Point Groupm |
Crystal Systemmonoclinic |
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
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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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 250.3 |
| LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 250.3 |
| LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 250.3 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 143.0 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 321.8 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 357.5 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 250.3 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 245.6 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 184.2 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 357.5 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 321.8 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 184.2 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 321.8 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 184.2 |
| CdS (mp-672) | <0 0 1> | <1 0 1> | 215.0 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 321.8 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 225.4 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 250.3 |
| LiF (mp-1138) | <1 1 0> | <1 0 -1> | 184.2 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 250.3 |
| Te2W (mp-22693) | <1 0 0> | <1 0 0> | 286.0 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 281.7 |
| YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 281.7 |
| AlN (mp-661) | <0 0 1> | <1 0 0> | 250.3 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 143.0 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 338.0 |
| AlN (mp-661) | <1 1 0> | <1 0 -1> | 245.6 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 122.8 |
| TePb (mp-19717) | <1 0 0> | <1 0 0> | 178.8 |
| TePb (mp-19717) | <1 1 0> | <1 0 0> | 250.3 |
| TePb (mp-19717) | <1 1 1> | <1 0 -1> | 307.0 |
| GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 184.2 |
| Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 307.0 |
| Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 286.0 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 214.5 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 225.4 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 107.3 |
| Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 214.5 |
| GaSe (mp-1943) | <0 0 1> | <1 0 0> | 178.8 |
| GaSe (mp-1943) | <1 0 1> | <0 0 1> | 281.7 |
| BN (mp-984) | <0 0 1> | <1 0 -1> | 245.6 |
| BN (mp-984) | <1 0 0> | <1 0 0> | 214.5 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 225.4 |
| BN (mp-984) | <1 0 1> | <1 0 0> | 321.8 |
| Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 215.0 |
| MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 321.8 |
| Al (mp-134) | <1 0 0> | <1 0 0> | 321.8 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 0 -1> | 245.6 |
| LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 250.3 |
| LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 143.3 |
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 |
|---|---|---|---|
| Ba4Ti11O26 (mp-774530) | 0.7341 | 0.027 | 3 |
| Ba4Ti11O26 (mp-760078) | 0.7093 | 0.033 | 3 |
| Sr2Ti6N2O11 (mp-755078) | 0.5397 | 0.028 | 4 |
| Sr2Ti6N2O11 (mp-755353) | 0.6286 | 0.025 | 4 |
| Ba2Ti6N2O11 (mp-755526) | 0.6735 | 0.018 | 4 |
| Ca2Ti6N2O11 (mp-776608) | 0.6579 | 0.068 | 4 |
| Sr2Ti6N2O11 (mp-776509) | 0.5851 | 0.040 | 4 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Ti_pv N O |
Final Energy/Atom-8.6021 eV |
Corrected Energy-188.3698 eV
-188.3698 eV = -180.6446 eV (uncorrected energy) - 7.7252 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
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)