material

Na2TiZn2SiO7
ID:

mp-13810
DOI:

10.17188/1189761

Tags: Disodium titanium dizinc silicon oxide

Material Details

Final Magnetic Moment
-0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
Unknown
Formation Energy / Atom
-2.641 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
< 0.001 eV

The 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.

Density
3.82 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
ZnO + Na2TiSiO5
Band Gap
3.024 eV

In 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.

Space Group

Hermann Mauguin
Pbca [61]
Hall
-P 2ac 2ab
Point Group
mmm
Crystal System
orthorhombic
We have not yet calculated a detailed bandstructure for this material

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

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

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0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA† [Å2]
AlN (mp-661) <1 1 1> <0 0 1> 249.1
GaN (mp-804) <1 0 0> <0 0 1> 186.8
CdS (mp-672) <1 1 1> <0 0 1> 311.4
LaAlO3 (mp-2920) <1 0 0> <0 1 0> 213.9
GaN (mp-804) <1 0 1> <0 0 1> 186.8
BN (mp-984) <0 0 1> <0 0 1> 311.4
BN (mp-984) <1 1 1> <0 0 1> 311.4
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 186.8
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 311.4
SiO2 (mp-6930) <1 0 1> <0 1 1> 247.5
SiO2 (mp-6930) <1 1 1> <0 0 1> 311.4
DyScO3 (mp-31120) <1 0 0> <0 0 1> 186.8
YVO4 (mp-19133) <1 0 0> <0 0 1> 186.8
TeO2 (mp-2125) <1 0 1> <0 0 1> 311.4
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 186.8
LiTaO3 (mp-3666) <1 0 0> <0 1 0> 213.9
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 311.4
MgO (mp-1265) <1 1 0> <0 0 1> 311.4
TiO2 (mp-2657) <1 1 0> <0 0 1> 311.4
TbScO3 (mp-31119) <1 0 0> <0 0 1> 186.8
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 186.8
SiC (mp-11714) <0 0 1> <0 0 1> 311.4
C (mp-66) <1 0 0> <0 0 1> 311.4
GdScO3 (mp-5690) <1 0 0> <0 0 1> 186.8
MoSe2 (mp-1634) <1 1 0> <0 0 1> 186.8
Mg (mp-153) <1 0 0> <0 0 1> 186.8
Mg (mp-153) <1 0 1> <0 0 1> 186.8
Mg (mp-153) <1 1 0> <0 0 1> 311.4
C (mp-48) <1 1 1> <0 0 1> 311.4
ZrO2 (mp-2858) <1 0 1> <0 1 0> 213.9
Ni (mp-23) <1 1 0> <0 0 1> 311.4
YAlO3 (mp-3792) <0 0 1> <0 0 1> 249.1
YAlO3 (mp-3792) <0 1 0> <0 0 1> 311.4
YAlO3 (mp-3792) <1 0 0> <0 0 1> 311.4
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 249.1
SiC (mp-11714) <1 1 0> <0 1 0> 107.0
SiC (mp-11714) <1 1 1> <0 1 0> 107.0
CdWO4 (mp-19387) <1 1 1> <0 0 1> 311.4
TiO2 (mp-390) <1 1 0> <0 0 1> 249.1
Au (mp-81) <1 1 1> <0 1 0> 213.9
MgF2 (mp-1249) <1 0 0> <0 1 1> 247.5
ZnO (mp-2133) <1 0 1> <0 0 1> 311.4
WS2 (mp-224) <1 0 0> <0 0 1> 186.8
C (mp-48) <0 0 1> <0 0 1> 249.1
ZrO2 (mp-2858) <0 0 1> <0 1 1> 247.5
ZrO2 (mp-2858) <0 1 0> <0 0 1> 311.4
ZrO2 (mp-2858) <1 0 -1> <0 1 0> 107.0
ZrO2 (mp-2858) <1 0 0> <0 0 1> 249.1
Cu (mp-30) <1 0 0> <0 0 1> 311.4
YAlO3 (mp-3792) <0 1 1> <0 1 1> 247.5
Up to 50 entries displayed.
†minimal coincident interface area.

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
LiFe(GeO3)2 (mp-24979) 0.3750 0.007 4
Li2CrSiO5 (mp-761444) 0.4375 0.088 4
Li4Fe(SiO4)2 (mp-762704) 0.4234 0.089 4
Li6PS5I (mp-950995) 0.4245 0.003 4
LiMn2PO5 (mp-777069) 0.4771 0.080 4
Mn2O3 (mp-779818) 0.6462 0.070 2
Fe43O64 (mp-705779) 0.6378 0.088 2
Al2O3 (mp-7048) 0.6323 0.009 2
Fe5O8 (mp-543082) 0.6983 0.440 2
Ga2O3 (mp-886) 0.6252 0.000 2
TiPN3 (mp-989624) 0.4498 0.015 3
AlPdO3 (mp-776116) 0.4967 0.156 3
MgGeO3 (mp-4819) 0.4987 0.000 3
AlCoO3 (mp-773272) 0.4731 0.083 3
LiVF3 (mp-782665) 0.4946 0.054 3
Na2TiZn2GeO7 (mp-14065) 0.1600 0.000 5
Li5Mn3Cr(PO4)4 (mp-764909) 0.5111 0.089 5
Li4Nb2Fe3Te3O16 (mp-765556) 0.4751 0.161 5
Li4Nb3Cu3(TeO8)2 (mp-774886) 0.4994 0.097 5
Li4Nb3Co3(TeO8)2 (mp-775693) 0.4848 0.079 5
Li2Mg2MnFe(PO4)4 (mp-849669) 0.6638 0.010 6
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
3
U Values
--
Pseudopotentials
VASP PAW: O Na_pv Si Ti_pv Zn
Final Energy/Atom
-6.3429 eV
Corrected Energy
-698.9914 eV
-698.9914 eV = -659.6632 eV (uncorrected energy) - 39.3282 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 23023
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)