material

Ti3Hg

ID:

mp-2560

DOI:

10.17188/1200796


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
-0.031 eV

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

Energy Above Hull / Atom
0.069 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
8.05 g/cm3

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

Decomposes To
Ti3Hg
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
Pm3m [221]
Hall
-P 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 ↑ ↓

  • 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]
CdSe (mp-2691) <1 0 0> <1 0 0> 0.001 154.3
CdSe (mp-2691) <1 1 0> <1 1 0> 0.001 218.1
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.004 137.1
GaSb (mp-1156) <1 0 0> <1 0 0> 0.006 154.3
Si (mp-149) <1 1 1> <1 1 1> 0.006 207.8
GaSb (mp-1156) <1 1 0> <1 1 0> 0.007 218.1
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.009 207.8
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.017 154.3
SiC (mp-11714) <1 1 0> <1 1 0> 0.019 218.1
SiC (mp-8062) <1 0 0> <1 0 0> 0.020 154.3
SiC (mp-8062) <1 1 0> <1 1 0> 0.021 218.1
PbSe (mp-2201) <1 0 0> <1 0 0> 0.021 154.3
PbSe (mp-2201) <1 1 0> <1 1 0> 0.022 218.1
C (mp-66) <1 1 0> <1 1 0> 0.027 72.7
C (mp-66) <1 1 1> <1 1 1> 0.027 89.1
TePb (mp-19717) <1 0 0> <1 0 0> 0.028 85.7
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.029 222.8
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.033 137.1
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.033 72.7
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.033 154.3
Te2W (mp-22693) <0 1 1> <1 1 0> 0.037 290.9
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.038 89.1
Mg (mp-153) <1 1 1> <1 0 0> 0.043 274.2
SiC (mp-11714) <1 0 0> <1 1 0> 0.045 218.1
BN (mp-984) <1 0 0> <1 0 0> 0.046 291.4
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.047 154.3
GaSe (mp-1943) <0 0 1> <1 1 1> 0.048 89.1
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.049 218.1
GaN (mp-804) <1 1 1> <1 0 0> 0.056 274.2
InAs (mp-20305) <1 0 0> <1 0 0> 0.060 154.3
InAs (mp-20305) <1 1 0> <1 1 0> 0.063 218.1
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.063 308.5
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.066 266.6
Ag (mp-124) <1 0 0> <1 0 0> 0.071 17.1
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.072 85.7
C (mp-48) <1 1 1> <1 1 0> 0.075 169.7
Ag (mp-124) <1 1 0> <1 1 0> 0.075 24.2
Ag (mp-124) <1 1 1> <1 1 1> 0.076 29.7
C (mp-48) <0 0 1> <1 1 1> 0.085 207.8
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.088 218.1
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.088 118.7
GaP (mp-2490) <1 1 1> <1 1 1> 0.090 207.8
AlN (mp-661) <0 0 1> <1 1 0> 0.096 169.7
SiC (mp-11714) <1 0 1> <1 0 0> 0.104 257.1
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.107 169.7
AlN (mp-661) <1 1 0> <1 1 0> 0.111 218.1
TiO2 (mp-390) <1 0 0> <1 0 0> 0.120 257.1
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.125 205.7
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.126 207.8
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.135 154.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
165 94 94 0 0 0
94 165 94 0 0 0
94 94 165 0 0 0
0 0 0 61 0 0
0 0 0 0 61 0
0 0 0 0 0 61
Compliance Tensor Sij (10-12Pa-1)
10.3 -3.7 -3.7 0 0 0
-3.7 10.3 -3.7 0 0 0
-3.7 -3.7 10.3 0 0 0
0 0 0 16.5 0 0
0 0 0 0 16.5 0
0 0 0 0 0 16.5
Shear Modulus GV
51 GPa
Bulk Modulus KV
117 GPa
Shear Modulus GR
47 GPa
Bulk Modulus KR
117 GPa
Shear Modulus GVRH
49 GPa
Bulk Modulus KVRH
117 GPa
Elastic Anisotropy
0.35
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Hg
Final Energy/Atom
-6.0308 eV
Corrected Energy
-24.1230 eV
-24.1230 eV = -24.1230 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 639273
  • 104356

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)