material

Na2TiAu

ID:

mp-631554

DOI:

10.17188/1279242


Material Details

Final Magnetic Moment
-0.007 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
0.564 eV

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

Energy Above Hull / Atom
0.824 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
5.85 g/cm3

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

Decomposes To
Na2Au + Ti3Au + Na
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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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%)

X-Ray Absorption Spectra

FEFF XANES

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

Apply Gaussian smoothing:

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) <0 0 1> <1 0 0> 334.6
AlN (mp-661) <1 0 0> <1 1 1> 248.3
CeO2 (mp-20194) <1 0 0> <1 0 0> 239.0
GaAs (mp-2534) <1 1 1> <1 0 0> 286.8
BaF2 (mp-1029) <1 0 0> <1 0 0> 191.2
GaN (mp-804) <0 0 1> <1 0 0> 239.0
SiO2 (mp-6930) <1 1 1> <1 1 0> 202.8
DyScO3 (mp-31120) <1 0 1> <1 1 1> 165.6
ZnSe (mp-1190) <1 1 0> <1 1 0> 135.2
KTaO3 (mp-3614) <1 1 0> <1 1 0> 67.6
CdS (mp-672) <0 0 1> <1 1 1> 248.3
CdS (mp-672) <1 0 0> <1 0 0> 143.4
CdS (mp-672) <1 1 0> <1 1 0> 202.8
Ag (mp-124) <1 1 0> <1 1 0> 270.4
BN (mp-984) <0 0 1> <1 0 0> 334.6
MoS2 (mp-1434) <0 0 1> <1 0 0> 239.0
Al (mp-134) <1 1 1> <1 1 1> 82.8
GaAs (mp-2534) <1 1 0> <1 1 0> 135.2
GaN (mp-804) <1 1 0> <1 1 0> 270.4
DyScO3 (mp-31120) <0 1 1> <1 1 0> 270.4
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 202.8
TiO2 (mp-2657) <0 0 1> <1 0 0> 191.2
InAs (mp-20305) <1 0 0> <1 0 0> 191.2
ZnSe (mp-1190) <1 1 1> <1 0 0> 286.8
KTaO3 (mp-3614) <1 1 1> <1 1 1> 82.8
LiF (mp-1138) <1 1 1> <1 0 0> 143.4
C (mp-66) <1 1 0> <1 1 0> 202.8
Mg (mp-153) <1 0 0> <1 0 0> 334.6
Mg (mp-153) <1 1 0> <1 1 0> 270.4
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 143.4
PbS (mp-21276) <1 1 0> <1 1 0> 202.8
PbS (mp-21276) <1 1 1> <1 1 1> 248.3
BN (mp-984) <1 0 0> <1 0 0> 239.0
GaP (mp-2490) <1 0 0> <1 0 0> 239.0
GaP (mp-2490) <1 1 0> <1 1 0> 135.2
GaP (mp-2490) <1 1 1> <1 1 0> 270.4
InP (mp-20351) <1 1 0> <1 1 0> 202.8
InP (mp-20351) <1 1 1> <1 1 1> 248.3
TbScO3 (mp-31119) <0 1 1> <1 1 0> 270.4
TbScO3 (mp-31119) <1 0 1> <1 1 1> 165.6
Ni (mp-23) <1 1 1> <1 0 0> 334.6
Al (mp-134) <1 1 0> <1 1 0> 67.6
SiC (mp-7631) <0 0 1> <1 0 0> 286.8
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 165.6
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 239.0
SiC (mp-11714) <0 0 1> <1 0 0> 286.8
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 191.2
Si (mp-149) <1 0 0> <1 0 0> 239.0
MgO (mp-1265) <1 0 0> <1 0 0> 239.0
MgO (mp-1265) <1 1 0> <1 1 0> 202.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
12 46 46 0 0 0
46 12 46 0 0 0
46 46 12 0 0 0
0 0 0 32 0 0
0 0 0 0 32 0
0 0 0 0 0 32
Compliance Tensor Sij (10-12Pa-1)
-16.5 13.1 13.1 0 0 0
13.1 -16.5 13.1 0 0 0
13.1 13.1 -16.5 0 0 0
0 0 0 31.1 0 0
0 0 0 0 31.1 0
0 0 0 0 0 31.1
Shear Modulus GV
13 GPa
Bulk Modulus KV
35 GPa
Shear Modulus GR
-198 GPa
Bulk Modulus KR
35 GPa
Shear Modulus GVRH
-93 GPa
Bulk Modulus KVRH
35 GPa
Elastic Anisotropy
-5.32
Poisson's Ratio
12.73

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sm2AgRh (mp-972530) 0.0000 0.014 3
KFeTc2 (mp-631396) 0.0000 1.492 3
Sc2OsPt (mp-862364) 0.0000 0.000 3
PmSbAu2 (mp-862953) 0.0000 0.000 3
Ta2MoRu (mp-864782) 0.0000 0.000 3
TiFeCoSb (mp-998973) 0.0000 0.198 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
MnFeCoGe (mp-1018024) 0.0000 0.009 4
VFeCoSi (mp-1066609) 0.0000 0.011 4
VFeCoSb (mp-1066862) 0.0000 0.178 4
K3W (mp-973446) 0.0000 1.498 2
LaHg (mp-734) 0.0000 0.000 2
BaZn (mp-902) 0.0000 0.000 2
InRh (mp-899) 0.0000 0.000 2
BeCo (mp-2773) 0.0000 0.000 2
Xe (mp-979285) 0.0000 0.002 1
Cu (mp-998890) 0.0000 0.035 1
Kr (mp-974400) 0.0000 0.002 1
H2 (mp-632250) 0.0000 0.000 1
Ge (mp-998883) 0.0000 0.346 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 Au
Final Energy/Atom
-2.8848 eV
Corrected Energy
-11.5390 eV
-11.5390 eV = -11.5390 eV (uncorrected energy)

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)