material

Na2Ti9O19

ID:

mp-850251

DOI:

10.17188/1308615


Material Details

Final Magnetic Moment
0.001 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-3.307 eV

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

Energy Above Hull / Atom
0.082 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
3.54 g/cm3

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

Decomposes To
Na2Ti6O13 + TiO2
Band Gap
1.763 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
Cm [8]
Hall
C 2y
Point Group
m
Crystal System
monoclinic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Cu (mp-30) <1 1 0> <0 0 1> 0.001 332.8
AlN (mp-661) <1 0 1> <0 0 1> 0.006 142.6
BaTiO3 (mp-5986) <0 0 1> <1 0 1> 0.029 256.3
GdScO3 (mp-5690) <1 1 0> <1 0 1> 0.030 256.3
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.032 332.8
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.033 237.7
CaCO3 (mp-3953) <1 0 1> <1 0 -1> 0.035 268.0
GaSe (mp-1943) <0 0 1> <1 0 -1> 0.044 201.0
C (mp-66) <1 0 0> <0 0 1> 0.051 190.2
C (mp-48) <1 0 1> <0 0 1> 0.076 237.7
NaCl (mp-22862) <1 0 0> <1 0 1> 0.080 256.3
C (mp-66) <1 1 0> <1 0 -1> 0.085 268.0
PbSe (mp-2201) <1 1 0> <0 0 1> 0.085 332.8
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.087 301.4
GaSe (mp-1943) <1 0 0> <1 0 -1> 0.088 67.0
TbScO3 (mp-31119) <1 1 0> <1 0 1> 0.088 256.3
SiC (mp-7631) <1 1 0> <1 0 0> 0.090 241.1
SiC (mp-8062) <1 1 0> <1 0 0> 0.092 241.1
TiO2 (mp-390) <1 0 1> <1 0 0> 0.102 120.5
NaCl (mp-22862) <1 1 0> <1 0 0> 0.102 180.8
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.122 256.3
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.124 332.8
GaSb (mp-1156) <1 1 0> <0 0 1> 0.127 332.8
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.137 285.3
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.147 180.8
DyScO3 (mp-31120) <1 1 0> <1 0 1> 0.155 256.3
TiO2 (mp-390) <0 0 1> <0 0 1> 0.165 142.6
CdSe (mp-2691) <1 1 0> <0 0 1> 0.166 332.8
C (mp-48) <1 1 1> <0 0 1> 0.172 332.8
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.175 180.8
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.177 301.4
Al (mp-134) <1 1 0> <1 0 0> 0.222 180.8
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.244 241.1
Te2Mo (mp-602) <1 0 0> <1 0 -1> 0.250 268.0
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.254 190.2
GaTe (mp-542812) <0 0 1> <1 0 0> 0.258 301.4
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.263 301.4
CdTe (mp-406) <1 1 1> <1 0 0> 0.265 301.4
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.266 332.8
InSb (mp-20012) <1 1 1> <1 0 0> 0.271 301.4
AlN (mp-661) <0 0 1> <1 0 0> 0.277 301.4
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.279 180.8
Te2W (mp-22693) <0 1 0> <1 0 -1> 0.284 268.0
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.285 142.6
TiO2 (mp-390) <1 0 0> <1 0 0> 0.291 180.8
GaN (mp-804) <1 0 0> <1 0 0> 0.309 301.4
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.318 285.3
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.318 120.5
Ni (mp-23) <1 1 0> <0 0 1> 0.320 190.2
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.326 120.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
146 84 77 0 3 0
84 297 100 0 -6 0
77 100 211 0 -10 0
0 0 0 63 0 9
3 -6 -10 0 53 0
0 0 0 9 0 56
Compliance Tensor Sij (10-12Pa-1)
9.3 -1.8 -2.6 0 -1.2 0
-1.8 4.3 -1.4 0 0.3 0
-2.6 -1.4 6.4 0 1.2 0
0 0 0 16.3 0 -2.5
-1.2 0.3 1.2 0 19.2 0
0 0 0 -2.5 0 18.4
Shear Modulus GV
60 GPa
Bulk Modulus KV
131 GPa
Shear Modulus GR
57 GPa
Bulk Modulus KR
118 GPa
Shear Modulus GVRH
58 GPa
Bulk Modulus KVRH
124 GPa
Elastic Anisotropy
0.45
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Na2Ti9O19 (mp-650929) 0.7233 0.033 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Na_pv Ti_pv O
Final Energy/Atom
-8.4451 eV
Corrected Energy
-266.6969 eV
-266.6969 eV = -253.3534 eV (uncorrected energy) - 13.3435 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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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)