material

Ti3Hg

ID:

mp-2354

DOI:

10.17188/1199578


Tags: Mercury titanium (1/3)

Material Details

Final Magnetic Moment
0.000 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
0.000 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
8.14 g/cm3

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

Decomposes To
Stable
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
Pm3n [223]
Hall
-P 4n 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 ↑ ↓

  • 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]
PbS (mp-21276) <1 1 1> <1 1 1> 0.000 187.2
PbS (mp-21276) <1 1 0> <1 1 0> 0.000 152.8
Mg (mp-153) <0 0 1> <1 1 1> 0.000 140.4
ZnO (mp-2133) <1 0 1> <1 0 0> 0.001 297.2
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.001 343.9
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.001 243.2
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.001 108.1
GaP (mp-2490) <1 1 0> <1 1 0> 0.005 343.9
GaP (mp-2490) <1 0 0> <1 0 0> 0.005 243.2
TePb (mp-19717) <1 0 0> <1 0 0> 0.006 216.2
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.007 140.4
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.017 140.4
WS2 (mp-224) <0 0 1> <1 1 1> 0.017 140.4
GaN (mp-804) <0 0 1> <1 1 1> 0.019 187.2
C (mp-66) <1 0 0> <1 0 0> 0.019 216.2
MgO (mp-1265) <1 1 0> <1 1 0> 0.026 76.4
Mg (mp-153) <1 1 1> <1 0 0> 0.028 243.2
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.030 327.6
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.042 243.2
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.050 216.2
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.050 189.1
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.050 152.8
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.055 305.7
C (mp-48) <1 0 1> <1 0 0> 0.057 297.2
KCl (mp-23193) <1 1 0> <1 1 0> 0.064 114.6
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.067 343.9
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.081 189.1
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.100 216.2
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.110 135.1
SiC (mp-7631) <0 0 1> <1 1 1> 0.118 327.6
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.123 27.0
Mg (mp-153) <1 1 0> <1 1 0> 0.127 114.6
LiF (mp-1138) <1 0 0> <1 0 0> 0.128 135.1
SiC (mp-11714) <0 0 1> <1 1 1> 0.129 327.6
Te2W (mp-22693) <0 0 1> <1 0 0> 0.146 351.3
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.148 327.6
InP (mp-20351) <1 1 1> <1 1 1> 0.172 187.2
InP (mp-20351) <1 1 0> <1 1 0> 0.175 152.8
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.182 140.4
C (mp-48) <0 0 1> <1 1 0> 0.183 191.1
LaF3 (mp-905) <1 0 0> <1 0 0> 0.183 54.0
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.188 216.2
YAlO3 (mp-3792) <1 0 1> <1 1 0> 0.191 343.9
LaF3 (mp-905) <1 1 0> <1 1 1> 0.198 93.6
Si (mp-149) <1 1 0> <1 1 0> 0.200 343.9
BN (mp-984) <1 1 1> <1 1 0> 0.201 343.9
CsI (mp-614603) <1 0 0> <1 0 0> 0.206 243.2
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.207 216.2
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.209 229.3
Si (mp-149) <1 0 0> <1 0 0> 0.210 243.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
232 62 62 0 0 0
62 232 62 0 0 0
62 62 232 0 0 0
0 0 0 58 0 0
0 0 0 0 58 0
0 0 0 0 0 58
Compliance Tensor Sij (10-12Pa-1)
4.9 -1 -1 0 0 0
-1 4.9 -1 0 0 0
-1 -1 4.9 0 0 0
0 0 0 17.2 0 0
0 0 0 0 17.2 0
0 0 0 0 0 17.2
Shear Modulus GV
69 GPa
Bulk Modulus KV
119 GPa
Shear Modulus GR
67 GPa
Bulk Modulus KR
119 GPa
Shear Modulus GVRH
68 GPa
Bulk Modulus KVRH
119 GPa
Elastic Anisotropy
0.17
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Hg
Final Energy/Atom
-6.0998 eV
Corrected Energy
-48.7981 eV
-48.7981 eV = -48.7981 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 639277
  • 104357

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)