material
CaZnSi3O8
ID:
mp-554905
DOI:
10.17188/1268246
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-3.120 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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. |
Density3.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZn2SiO4 + CaSiO3 + SiO2 |
Band Gap4.089 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 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
Electronic Structure
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
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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <1 -1 -1> | 259.6 |
| LaAlO3 (mp-2920) | <1 0 1> | <1 0 -1> | 289.1 |
| AlN (mp-661) | <0 0 1> | <1 0 0> | 160.6 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 52.9 |
| AlN (mp-661) | <1 1 1> | <1 -1 0> | 250.5 |
| LaAlO3 (mp-2920) | <1 1 1> | <1 -1 -1> | 259.6 |
| GaAs (mp-2534) | <1 1 0> | <1 -1 0> | 187.8 |
| AlN (mp-661) | <1 0 0> | <1 0 -1> | 231.3 |
| AlN (mp-661) | <1 1 0> | <0 1 1> | 190.6 |
| GaN (mp-804) | <1 0 1> | <1 -1 -1> | 173.0 |
| SiO2 (mp-6930) | <1 0 0> | <1 -1 0> | 250.5 |
| CeO2 (mp-20194) | <1 1 1> | <1 -1 0> | 313.1 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 267.7 |
| KCl (mp-23193) | <1 1 0> | <1 -1 -1> | 173.0 |
| DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 282.8 |
| DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 226.3 |
| DyScO3 (mp-31120) | <1 0 0> | <1 -1 0> | 187.8 |
| GaN (mp-804) | <0 0 1> | <0 1 0> | 282.8 |
| GaN (mp-804) | <1 0 0> | <1 -1 0> | 313.1 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 158.7 |
| ZnSe (mp-1190) | <1 1 0> | <1 -1 0> | 187.8 |
| DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 214.2 |
| KTaO3 (mp-3614) | <1 0 0> | <0 1 -1> | 215.7 |
| CdS (mp-672) | <0 0 1> | <0 1 0> | 226.3 |
| CdS (mp-672) | <1 0 1> | <0 1 0> | 226.3 |
| CdS (mp-672) | <1 1 1> | <1 0 1> | 268.1 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 267.7 |
| KTaO3 (mp-3614) | <1 1 0> | <1 -1 0> | 187.8 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 321.3 |
| Te2W (mp-22693) | <0 1 0> | <1 -1 0> | 313.1 |
| LiF (mp-1138) | <1 0 0> | <0 1 -1> | 215.7 |
| LiF (mp-1138) | <1 1 0> | <1 -1 0> | 187.8 |
| Te2W (mp-22693) | <0 0 1> | <1 1 -1> | 224.5 |
| YVO4 (mp-19133) | <1 1 0> | <1 -1 -1> | 259.6 |
| YVO4 (mp-19133) | <1 0 0> | <1 -1 1> | 308.5 |
| YVO4 (mp-19133) | <1 0 1> | <0 1 -1> | 215.7 |
| TePb (mp-19717) | <1 0 0> | <1 -1 -1> | 86.5 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 317.3 |
| Ag (mp-124) | <1 0 0> | <1 -1 -1> | 86.5 |
| Ag (mp-124) | <1 1 0> | <1 0 0> | 267.7 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 264.4 |
| Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 268.1 |
| Bi2Te3 (mp-34202) | <0 0 1> | <1 -1 0> | 313.1 |
| GaSe (mp-1943) | <0 0 1> | <1 0 0> | 321.3 |
| BN (mp-984) | <1 0 1> | <1 1 -1> | 224.5 |
| BN (mp-984) | <1 1 1> | <1 -1 0> | 313.1 |
| LiNbO3 (mp-3731) | <1 1 0> | <1 -1 -1> | 259.6 |
| LiNbO3 (mp-3731) | <1 1 1> | <1 -1 -1> | 259.6 |
| BN (mp-984) | <0 0 1> | <1 0 0> | 214.2 |
| BN (mp-984) | <1 0 0> | <1 0 -1> | 57.8 |
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 |
|---|---|---|---|
| LiTiSi3O8 (mp-766251) | 0.6378 | 0.086 | 4 |
| LiFeSi3O8 (mp-761513) | 0.5536 | 0.072 | 4 |
| CaAl2(SiO4)2 (mp-6532) | 0.6428 | 0.000 | 4 |
| LiSi3BiO8 (mp-757082) | 0.5254 | 0.069 | 4 |
| LiSi3BiO8 (mp-757127) | 0.6501 | 0.095 | 4 |
| SrAl7Tl5Si5O24 (mp-677001) | 0.6708 | 0.201 | 5 |
| Na4Al11Si13Ag7O48 (mp-695373) | 0.6621 | 0.126 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Zn Si O |
Final Energy/Atom-7.2353 eV |
Corrected Energy-398.7114 eV
-398.7114 eV = -376.2381 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 409286
Submitted by
User remarks:
- Calcium tecto-zincotrisilicate
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)