material

TiCdHg2
ID:

mp-11300
DOI:

10.17188/1187722

Tags: Cadmium mercury titanium (1/2/1)

Material Details

Final Magnetic Moment
0.903 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
0.051 eV

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

Energy Above Hull / Atom
0.085 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
11.26 g/cm3

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

Decomposes To
Ti3Hg + Hg + Cd
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 58987 from Topological Materials Database
Topological Classification
TI*
Subclassification
SEBR†
* Topological insulator
† Split 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]
TeO2 (mp-2125) <0 0 1> <1 0 1> 0.002 354.1
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.004 79.9
Al2O3 (mp-1143) <1 1 1> <1 0 0> 0.010 111.2
ZrO2 (mp-2858) <0 0 1> <1 1 1> 0.013 164.7
TiO2 (mp-390) <1 0 1> <1 1 1> 0.016 197.7
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.023 279.5
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.025 299.5
LiAlO2 (mp-3427) <0 0 1> <1 1 1> 0.025 164.7
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.025 183.5
Mg (mp-153) <1 1 0> <1 1 1> 0.028 230.6
Y3Fe5O12 (mp-19648) <1 0 0> <1 1 0> 0.032 157.2
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.034 179.7
Mg (mp-153) <0 0 1> <0 0 1> 0.035 139.8
Au (mp-81) <1 1 0> <1 0 0> 0.036 74.1
Au (mp-81) <1 0 0> <1 1 0> 0.041 52.4
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.041 203.8
ZrO2 (mp-2858) <1 1 -1> <1 0 1> 0.051 136.2
Te2W (mp-22693) <0 0 1> <1 1 1> 0.052 65.9
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.057 131.0
AlN (mp-661) <1 1 0> <1 1 1> 0.059 296.5
LiTaO3 (mp-3666) <1 0 0> <1 1 0> 0.060 288.3
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.063 259.6
MgF2 (mp-1249) <0 0 1> <1 1 0> 0.064 131.0
WS2 (mp-224) <1 0 0> <0 0 1> 0.064 179.7
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.064 39.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.066 139.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.067 139.8
CdS (mp-672) <1 0 1> <1 0 0> 0.068 129.7
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.074 299.5
Ag (mp-124) <1 1 0> <1 0 0> 0.074 74.1
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.075 315.0
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.078 129.7
Bi2Te3 (mp-34202) <0 0 1> <1 0 1> 0.079 136.2
TiO2 (mp-2657) <0 0 1> <1 1 0> 0.080 131.0
Ag (mp-124) <1 0 0> <1 1 0> 0.081 52.4
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.086 315.0
GaN (mp-804) <1 1 0> <1 1 1> 0.087 230.6
AlN (mp-661) <1 0 0> <0 0 1> 0.088 219.6
LiF (mp-1138) <1 1 0> <1 0 0> 0.089 166.8
MoSe2 (mp-1634) <1 0 1> <1 1 1> 0.094 263.6
Ni (mp-23) <1 0 0> <0 0 1> 0.095 99.8
GaSe (mp-1943) <1 0 1> <1 0 1> 0.098 136.2
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.100 222.4
BN (mp-984) <1 0 1> <1 0 0> 0.104 222.4
YAlO3 (mp-3792) <0 1 0> <1 1 1> 0.111 230.6
LaF3 (mp-905) <1 1 1> <1 1 0> 0.111 104.8
TeO2 (mp-2125) <0 1 1> <0 0 1> 0.116 299.5
Mg (mp-153) <1 0 0> <1 1 1> 0.117 32.9
TiO2 (mp-390) <1 1 0> <1 0 0> 0.118 315.0
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.121 166.8
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
91 64 64 0 0 0
64 103 50 0 0 0
64 50 103 0 0 0
0 0 0 33 0 0
0 0 0 0 41 0
0 0 0 0 0 41
Compliance Tensor Sij (10-12Pa-1)
26.9 -11.3 -11.3 0 0 0
-11.3 17.5 -1.5 0 0 0
-11.3 -1.5 17.5 0 0 0
0 0 0 30.1 0 0
0 0 0 0 24.2 0
0 0 0 0 0 24.2
Shear Modulus GV
31 GPa
Bulk Modulus KV
73 GPa
Shear Modulus GR
26 GPa
Bulk Modulus KR
73 GPa
Shear Modulus GVRH
28 GPa
Bulk Modulus KVRH
73 GPa
Elastic Anisotropy
1.00
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
InCuPt2 (mp-639659) 0.0978 0.000 3
TiAgHg2 (mp-30341) 0.1609 0.141 3
FeCuPt2 (mp-3702) 0.2133 0.017 3
MnGaNi2 (mp-1066921) 0.0087 0.305 3
FeNiPt2 (mp-13463) 0.1952 0.227 3
Cr8Ni50Mo15W2 (mp-767372) 0.3440 0.028 4
CrFeCoNi (mp-1012640) 0.3527 0.118 4
CrFeCoNi (mp-1096923) 0.3996 0.193 4
CsCa3 (mp-984523) 0.0141 0.259 2
Hg3F (mp-982008) 0.0085 0.163 2
Rb3In (mp-974982) 0.0195 0.160 2
Li3Pt (mp-976322) 0.0113 0.004 2
Mg3Zn (mp-1094433) 0.0340 0.060 2
K (mp-972981) 0.2254 0.008 1
Pr (mp-567630) 0.2715 0.008 1
Sc (mp-1055932) 0.2973 0.052 1
Ca (mp-45) 0.2648 0.001 1
Pr (mp-1059528) 0.2928 0.010 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 Cd Hg
Final Energy/Atom
-2.3016 eV
Corrected Energy
-9.2064 eV
Uncorrected energy = -9.2064 eV Corrected energy = -9.2064 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 58987
Submitted by
User remarks:
  • Cadmium mercury titanium (1/2/1)

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)