material

NaTiO2

ID:

mp-7002

DOI:

10.17188/1285574


Tags: Sodium titanium oxide (1/1/2)

Material Details

Final Magnetic Moment
0.967 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
-2.802 eV

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

Energy Above Hull / Atom
0.000 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
3.89 g/cm3

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

Decomposes To
Na8Ti5O14 + TiO + Ti2O
Band Gap
0.000 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
GaSe (mp-1943) <0 0 1> <0 0 1> 0.002 151.8
NaCl (mp-22862) <1 1 1> <0 0 1> 0.004 55.9
GaN (mp-804) <1 0 0> <0 0 1> 0.004 151.8
CdSe (mp-2691) <1 1 1> <0 0 1> 0.006 199.7
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.009 199.7
Mg (mp-153) <1 1 0> <1 1 0> 0.012 86.7
InAs (mp-20305) <1 1 1> <0 0 1> 0.013 199.7
GaSb (mp-1156) <1 1 1> <0 0 1> 0.014 199.7
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.014 151.8
C (mp-48) <1 1 1> <0 0 1> 0.018 167.8
InP (mp-20351) <1 1 1> <0 0 1> 0.020 247.7
AlN (mp-661) <1 0 0> <1 1 0> 0.021 173.4
PbS (mp-21276) <1 1 1> <0 0 1> 0.024 247.7
PbSe (mp-2201) <1 1 1> <0 0 1> 0.028 199.7
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.030 250.2
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.034 191.7
Al (mp-134) <1 1 1> <0 0 1> 0.035 199.7
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.040 152.0
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.041 86.7
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.043 250.2
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.044 223.7
ZnO (mp-2133) <1 0 0> <1 1 0> 0.048 86.7
BN (mp-984) <0 0 1> <0 0 1> 0.050 71.9
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.053 86.7
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.054 223.7
LiF (mp-1138) <1 1 1> <0 0 1> 0.054 199.7
MgO (mp-1265) <1 0 0> <0 0 1> 0.055 127.8
WS2 (mp-224) <1 1 0> <0 0 1> 0.059 311.6
CdS (mp-672) <1 0 0> <0 0 1> 0.061 199.7
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.065 127.8
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.069 167.8
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.069 199.7
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.072 199.7
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.073 231.7
Mg (mp-153) <0 0 1> <0 0 1> 0.074 103.9
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.075 24.0
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.076 311.6
KCl (mp-23193) <1 1 1> <0 0 1> 0.080 71.9
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.081 47.9
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.082 223.7
Mg (mp-153) <1 0 0> <0 0 1> 0.085 151.8
PbS (mp-21276) <1 0 0> <0 0 1> 0.096 255.7
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 0.104 231.7
Te2W (mp-22693) <0 1 1> <1 1 0> 0.106 173.4
Ni (mp-23) <1 1 1> <0 0 1> 0.107 151.8
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.108 191.7
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.108 319.6
GaN (mp-804) <1 1 1> <0 0 1> 0.119 271.6
MgO (mp-1265) <1 1 1> <0 0 1> 0.120 32.0
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.121 86.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
198 16 64 14 0 0
16 198 64 -14 0 0
64 64 212 -0 0 0
14 -14 -0 60 0 0
0 0 0 0 60 14
0 0 0 0 14 91
Compliance Tensor Sij (10-12Pa-1)
5.7 0 -1.7 -1.4 0 0
0 5.7 -1.7 1.4 0 0
-1.7 -1.7 5.8 0 0 0
-1.4 1.4 0 17.3 0 0
0 0 0 0 17.3 -2.7
0 0 0 0 -2.7 11.4
Shear Modulus GV
73 GPa
Bulk Modulus KV
99 GPa
Shear Modulus GR
68 GPa
Bulk Modulus KR
97 GPa
Shear Modulus GVRH
71 GPa
Bulk Modulus KVRH
98 GPa
Elastic Anisotropy
0.40
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: O Na_pv Ti_pv
Final Energy/Atom
-7.2216 eV
Corrected Energy
-30.2910 eV
-30.2910 eV = -28.8865 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 43439

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)