material

NaTiS2

ID:

mp-754850

DOI:

10.17188/1289604


Material Details

Final Magnetic Moment
0.733 μB

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

Magnetic Ordering
FM
Formation Energy / Atom
-1.667 eV

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

Energy Above Hull / Atom
0.017 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
3.00 g/cm3

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

Decomposes To
NaTiS2
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 [160]
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 ↑ ↓

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]
Ag (mp-124) <1 1 1> <0 0 1> 0.002 209.3
SiC (mp-11714) <0 0 1> <0 0 1> 0.004 33.1
GaP (mp-2490) <1 1 1> <0 0 1> 0.004 209.3
SiC (mp-7631) <1 0 0> <0 0 1> 0.004 187.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.005 33.1
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.006 11.0
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.007 77.1
SiC (mp-8062) <1 1 1> <0 0 1> 0.009 33.1
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.015 217.9
SiC (mp-11714) <1 0 0> <1 1 0> 0.016 125.8
SiC (mp-11714) <1 1 0> <1 0 0> 0.016 217.9
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.016 209.3
CdSe (mp-2691) <1 1 0> <1 0 0> 0.019 217.9
Au (mp-81) <1 1 1> <0 0 1> 0.020 209.3
SiC (mp-8062) <1 0 0> <0 0 1> 0.023 209.3
GaSb (mp-1156) <1 1 0> <1 0 0> 0.023 217.9
TiO2 (mp-390) <0 0 1> <0 0 1> 0.027 231.4
C (mp-66) <1 1 0> <1 0 0> 0.028 72.6
Mg (mp-153) <1 0 1> <0 0 1> 0.029 209.3
Si (mp-149) <1 1 1> <0 0 1> 0.033 209.3
SiC (mp-11714) <1 1 1> <1 0 0> 0.033 217.9
Te2Mo (mp-602) <1 1 0> <0 0 1> 0.034 286.4
PbSe (mp-2201) <1 1 0> <1 0 0> 0.034 217.9
C (mp-48) <0 0 1> <0 0 1> 0.034 99.2
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.036 209.3
LiF (mp-1138) <1 0 0> <1 1 0> 0.037 251.6
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.038 198.3
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.039 217.9
BN (mp-984) <1 1 1> <0 0 1> 0.040 341.5
InSb (mp-20012) <1 1 1> <0 0 1> 0.045 77.1
InAs (mp-20305) <1 1 0> <1 0 0> 0.046 217.9
TiO2 (mp-390) <1 1 1> <1 0 0> 0.053 217.9
CdTe (mp-406) <1 1 1> <0 0 1> 0.055 77.1
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.059 77.1
InAs (mp-20305) <1 0 0> <0 0 1> 0.071 264.4
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.072 264.4
GaN (mp-804) <1 1 1> <0 0 1> 0.074 154.2
KCl (mp-23193) <1 1 1> <0 0 1> 0.076 209.3
ZnO (mp-2133) <1 1 1> <0 0 1> 0.077 187.3
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.080 121.2
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.080 264.4
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.081 275.4
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.090 187.3
GaN (mp-804) <1 0 0> <1 1 0> 0.093 251.6
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.095 143.2
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.095 209.3
ZnO (mp-2133) <1 0 0> <0 0 1> 0.095 275.4
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.096 209.3
C (mp-66) <1 0 0> <0 0 1> 0.100 88.1
Ag (mp-124) <1 1 0> <0 0 1> 0.102 220.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
98 14 34 -3 0 -0
14 98 34 3 -0 -0
34 34 115 0 0 -0
-3 3 0 21 -0 -0
0 -0 0 -0 21 -3
-0 -0 -0 -0 -3 42
Compliance Tensor Sij (10-12Pa-1)
11.4 -0.6 -3.2 1.6 0 0
-0.6 11.4 -3.2 -1.6 0 0
-3.2 -3.2 10.5 0 0 0
1.6 -1.6 0 47.1 0 0
0 0 0 0 47.1 3.2
0 0 0 0 3.2 24
Shear Modulus GV
32 GPa
Bulk Modulus KV
53 GPa
Shear Modulus GR
29 GPa
Bulk Modulus KR
51 GPa
Shear Modulus GVRH
31 GPa
Bulk Modulus KVRH
52 GPa
Elastic Anisotropy
0.58
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Na3Ni2SbO6 (mp-971678) 0.5866 0.000 4
Li2VO2F (mp-763175) 0.5898 0.095 4
Li8Mn3CrO12 (mp-765119) 0.5630 0.093 4
Li8Mn(FeO4)3 (mp-766973) 0.6016 0.071 4
Li8Cr(FeO4)3 (mp-767681) 0.6045 0.099 4
Bi8Se7 (mp-680214) 0.4289 0.011 2
Bi2Te3 (mp-34202) 0.4387 0.000 2
BiTe (mp-23224) 0.4421 0.002 2
Ag2O (mp-7711) 0.4057 0.116 2
TiS (mp-557762) 0.4060 0.133 2
NaTiS2 (mp-752947) 0.1982 0.007 3
NaVS2 (mp-10225) 0.0943 0.034 3
KSnS2 (mp-7794) 0.0739 0.044 3
NaFeO2 (mp-971633) 0.2274 0.387 3
RbSnS2 (mp-7795) 0.1858 0.117 3
Na (mp-999501) 0.6621 0.129 1
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 S
Final Energy/Atom
-5.7014 eV
Corrected Energy
-24.1327 eV
-24.1327 eV = -22.8058 eV (uncorrected energy) - 1.3269 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)