material

TiAg

ID:

mp-1961

DOI:

10.17188/1194812


Tags: Silver titanium (1/1)

Material Details

Final Magnetic Moment
1.728 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
0.100 eV

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

Energy Above Hull / Atom
0.165 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
7.43 g/cm3

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

Decomposes To
TiAg
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
P4/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
Crystal System
tetragonal

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%)

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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.000 66.8
LiF (mp-1138) <1 0 0> <0 0 1> 0.001 16.7
TePb (mp-19717) <1 1 0> <1 1 1> 0.012 303.6
Ge (mp-32) <1 0 0> <0 0 1> 0.014 33.4
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.015 153.4
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.019 233.7
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.023 200.3
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.023 96.4
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.025 166.9
LaF3 (mp-905) <0 0 1> <1 0 0> 0.026 180.8
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.028 131.9
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.031 166.9
CdS (mp-672) <1 1 1> <0 0 1> 0.039 208.6
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.039 108.5
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.041 96.4
BN (mp-984) <1 0 1> <1 0 1> 0.042 161.2
GaP (mp-2490) <1 0 0> <0 0 1> 0.046 150.2
Bi2Te3 (mp-34202) <0 0 1> <1 0 1> 0.048 102.6
GaAs (mp-2534) <1 0 0> <0 0 1> 0.048 33.4
CaCO3 (mp-3953) <1 0 0> <1 0 1> 0.050 88.0
InAs (mp-20305) <1 1 1> <1 0 1> 0.050 131.9
ZnTe (mp-2176) <1 1 1> <1 0 1> 0.054 131.9
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.057 133.5
CaCO3 (mp-3953) <0 0 1> <1 0 1> 0.060 44.0
WS2 (mp-224) <1 0 0> <1 0 0> 0.060 180.8
ZnSe (mp-1190) <1 1 1> <1 1 0> 0.064 170.4
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.064 132.6
Te2W (mp-22693) <0 1 1> <1 0 0> 0.064 289.2
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.066 60.3
C (mp-66) <1 1 1> <1 0 1> 0.067 44.0
SiC (mp-8062) <1 1 0> <1 0 0> 0.067 108.5
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.068 132.6
YAlO3 (mp-3792) <0 1 1> <1 0 1> 0.069 190.6
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.069 150.2
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.070 242.0
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.071 108.5
BN (mp-984) <0 0 1> <1 0 1> 0.073 44.0
InAs (mp-20305) <1 1 0> <1 0 0> 0.075 108.5
Cu (mp-30) <1 1 0> <1 0 1> 0.075 73.3
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.080 33.4
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.081 191.9
GaN (mp-804) <0 0 1> <1 0 1> 0.086 117.3
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.088 150.2
CeO2 (mp-20194) <1 1 1> <1 0 1> 0.092 102.6
GaAs (mp-2534) <1 1 1> <1 1 0> 0.092 170.4
SiO2 (mp-6930) <0 0 1> <1 0 1> 0.093 44.0
CdSe (mp-2691) <1 1 0> <1 0 0> 0.097 108.5
Si (mp-149) <1 1 1> <1 0 1> 0.097 102.6
GaTe (mp-542812) <1 0 -1> <1 1 1> 0.109 75.9
GaSb (mp-1156) <1 1 0> <1 0 0> 0.118 108.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
148 50 93 -0 -0 0
50 148 93 -0 -0 0
93 93 153 -0 -0 0
-0 -0 -0 67 0 -0
-0 -0 -0 0 67 -0
0 0 0 -0 -0 21
Compliance Tensor Sij (10-12Pa-1)
11 0.8 -7.3 0 0 0
0.8 11 -7.3 0 0 0
-7.3 -7.3 15.4 0 0 0
0 0 0 14.9 0 0
0 0 0 0 14.9 0
0 0 0 0 0 48.3
Shear Modulus GV
45 GPa
Bulk Modulus KV
102 GPa
Shear Modulus GR
34 GPa
Bulk Modulus KR
99 GPa
Shear Modulus GVRH
40 GPa
Bulk Modulus KVRH
101 GPa
Elastic Anisotropy
1.63
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Ag
Final Energy/Atom
-5.2649 eV
Corrected Energy
-21.0597 eV
-21.0597 eV = -21.0597 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58369
  • 605937

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)