material

TiHg
ID:

mp-1526
DOI:

10.17188/1191085

Tags: Mercury titanium (1/1)

Material Details

Final Magnetic Moment
0.883 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
-0.009 eV

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

Energy Above Hull / Atom
0.059 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
10.85 g/cm3

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

Decomposes To
Ti3Hg + Hg
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

Electronic Structure

Topological data for ICSD ID 104355 from Topological Materials Database
Topological Classification
TI*
Subclassification
NLC†
* Topological insulator
† No Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.000 157.6
Mg (mp-153) <1 1 1> <0 0 1> 0.015 120.5
LiF (mp-1138) <1 1 0> <1 1 0> 0.019 70.7
Ge (mp-32) <1 1 0> <1 1 0> 0.023 141.3
LiF (mp-1138) <1 0 0> <1 0 0> 0.024 50.0
GaP (mp-2490) <1 0 0> <0 0 1> 0.025 120.5
Ge (mp-32) <1 0 0> <1 0 0> 0.026 99.9
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.027 199.9
Ni (mp-23) <1 1 1> <1 1 0> 0.037 106.0
ZnO (mp-2133) <0 0 1> <1 1 0> 0.038 141.3
Si (mp-149) <1 0 0> <0 0 1> 0.038 120.5
C (mp-48) <1 1 0> <0 0 1> 0.039 166.9
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.043 120.5
YVO4 (mp-19133) <1 1 0> <1 1 1> 0.053 259.4
GaAs (mp-2534) <1 1 0> <1 1 0> 0.054 141.3
YVO4 (mp-19133) <0 0 1> <1 0 1> 0.054 155.6
GaAs (mp-2534) <1 0 0> <1 0 0> 0.054 99.9
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.062 120.5
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.064 194.7
BN (mp-984) <1 1 0> <0 0 1> 0.066 166.9
Cu (mp-30) <1 0 0> <1 0 1> 0.069 77.8
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.070 222.5
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.075 162.4
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.086 141.3
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.086 99.9
LiNbO3 (mp-3731) <1 1 1> <1 0 0> 0.087 262.3
KCl (mp-23193) <1 1 0> <1 0 1> 0.089 233.4
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.089 250.4
GaTe (mp-542812) <0 0 1> <1 0 0> 0.093 75.0
Cu (mp-30) <1 1 0> <1 0 1> 0.098 93.3
ZnO (mp-2133) <1 0 1> <1 0 0> 0.100 99.9
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.110 194.7
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.113 259.6
Ge (mp-32) <1 1 1> <1 0 0> 0.127 174.9
TiO2 (mp-390) <1 0 1> <0 0 1> 0.127 157.6
CaCO3 (mp-3953) <1 0 0> <1 0 1> 0.135 264.5
Ga2O3 (mp-886) <1 1 0> <1 0 1> 0.139 295.6
YVO4 (mp-19133) <1 1 1> <1 1 0> 0.145 247.3
GdScO3 (mp-5690) <1 1 1> <1 0 0> 0.152 287.3
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.155 120.5
WS2 (mp-224) <1 0 1> <1 0 0> 0.159 187.4
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.160 99.9
C (mp-66) <1 0 0> <1 0 1> 0.175 77.8
GaN (mp-804) <1 1 1> <0 0 1> 0.176 120.5
Fe2O3 (mp-24972) <1 0 0> <1 0 1> 0.182 140.0
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.191 141.3
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.203 176.2
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.214 75.0
CdWO4 (mp-19387) <0 0 1> <1 0 1> 0.219 31.1
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.223 74.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
170 53 87 0 0 0
53 170 87 0 0 0
87 87 142 0 0 0
0 0 0 75 0 0
0 0 0 0 75 0
0 0 0 0 0 32
Compliance Tensor Sij (10-12Pa-1)
8.6 0 -5.3 0 0 0
0 8.6 -5.3 0 0 0
-5.3 -5.3 13.6 0 0 0
0 0 0 13.3 0 0
0 0 0 0 13.3 0
0 0 0 0 0 31.3
Shear Modulus GV
53 GPa
Bulk Modulus KV
104 GPa
Shear Modulus GR
44 GPa
Bulk Modulus KR
104 GPa
Shear Modulus GVRH
49 GPa
Bulk Modulus KVRH
104 GPa
Elastic Anisotropy
1.03
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
InCuPt2 (mp-639659) 0.1020 0.000 3
TiAgHg2 (mp-30341) 0.0389 0.141 3
CrCoPt2 (mp-570863) 0.1897 0.034 3
MnGaNi2 (mp-1066921) 0.1913 0.028 3
FeNiPt2 (mp-13463) 0.0046 0.000 3
Cr8Ni50Mo15W2 (mp-767372) 0.1963 0.028 4
CrFeCoNi (mp-1012640) 0.2838 0.065 4
CrFeCoNi (mp-1096923) 0.3375 0.193 4
SiRh3 (mp-978552) 0.0264 0.196 2
Li3Pd (mp-976281) 0.0278 0.003 2
Rb3Ti (mp-974795) 0.0001 0.900 2
NbIr (mp-1359) 0.0233 0.000 2
NbRh (mp-1963) 0.0024 0.000 2
Ce (mp-567332) 0.1701 0.000 1
Pr (mp-567630) 0.1160 0.008 1
Sc (mp-1055932) 0.1497 0.052 1
Ca (mp-45) 0.0651 0.000 1
Rb (mp-12628) 0.1996 0.015 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: Ti_pv Hg
Final Energy/Atom
-4.1088 eV
Corrected Energy
-8.2177 eV
-8.2177 eV = -8.2177 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 639278
  • 104355
  • 639279
  • 639274
Submitted by
User remarks:
  • Mercury titanium (1/1)

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)