material

TiCuSi

ID:

mp-20255

DOI:

10.17188/1195386


Tags: Titanium copper silicide (1/1/1)

Material Details

Final Magnetic Moment
0.001 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
NM
Formation Energy / Atom
-0.542 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
5.58 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 87197 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES
Crossing Type
Plane
* Semimetal
Enforced Semimetal with Line or Plane degeneracy

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]
CdSe (mp-2691) <1 0 0> <0 0 1> 0.000 115.8
ZnO (mp-2133) <0 0 1> <1 0 0> 0.003 178.4
GaSb (mp-1156) <1 0 0> <0 0 1> 0.004 115.8
Ni (mp-23) <1 0 0> <0 0 1> 0.010 185.3
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.016 178.4
PbSe (mp-2201) <1 0 0> <0 0 1> 0.016 115.8
SiC (mp-8062) <1 0 0> <0 0 1> 0.028 115.8
SiC (mp-8062) <1 1 1> <1 0 0> 0.031 133.8
InAs (mp-20305) <1 1 0> <0 0 1> 0.031 162.1
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.031 162.1
ZnO (mp-2133) <1 0 0> <1 0 0> 0.031 312.1
C (mp-66) <1 1 0> <0 0 1> 0.037 162.1
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.040 207.9
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.043 277.9
SiC (mp-7631) <0 0 1> <1 0 0> 0.043 133.8
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.045 115.8
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.048 201.0
SiC (mp-11714) <0 0 1> <1 0 0> 0.049 133.8
ZnO (mp-2133) <1 0 1> <0 0 1> 0.055 138.9
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.055 178.4
C (mp-48) <1 0 1> <1 0 1> 0.057 100.5
YVO4 (mp-19133) <0 0 1> <1 1 0> 0.058 52.0
NdGaO3 (mp-3196) <1 0 1> <0 1 1> 0.059 106.1
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.060 115.8
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.063 138.9
C (mp-48) <1 1 0> <0 0 1> 0.065 301.0
MgO (mp-1265) <1 0 0> <1 1 1> 0.072 341.5
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.073 254.7
InAs (mp-20305) <1 0 0> <0 0 1> 0.075 115.8
LaF3 (mp-905) <1 1 0> <0 0 1> 0.079 92.6
CdS (mp-672) <1 0 0> <0 1 0> 0.081 347.4
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.084 223.0
WS2 (mp-224) <1 1 1> <0 1 1> 0.084 318.3
MgF2 (mp-1249) <1 0 1> <0 1 1> 0.086 106.1
MgF2 (mp-1249) <0 0 1> <0 1 1> 0.090 176.8
WS2 (mp-224) <1 0 0> <1 1 1> 0.094 227.6
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.098 187.1
InSb (mp-20012) <1 0 0> <0 1 1> 0.099 176.8
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.101 254.7
AlN (mp-661) <1 0 0> <0 1 1> 0.105 141.4
CdSe (mp-2691) <1 1 0> <0 0 1> 0.105 162.1
Te2W (mp-22693) <1 1 0> <1 0 0> 0.105 223.0
CdTe (mp-406) <1 0 0> <0 1 1> 0.109 176.8
TiO2 (mp-390) <1 1 1> <0 0 1> 0.111 162.1
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.113 187.1
Fe2O3 (mp-24972) <1 1 1> <0 1 1> 0.114 247.5
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.120 277.9
C (mp-48) <0 0 1> <0 1 1> 0.124 141.4
GaN (mp-804) <1 0 0> <0 0 1> 0.126 185.3
LiF (mp-1138) <1 1 0> <0 1 0> 0.132 187.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
241 72 116 0 0 0
72 259 122 0 0 0
116 122 217 0 0 0
0 0 0 100 0 0
0 0 0 0 92 0
0 0 0 0 0 71
Compliance Tensor Sij (10-12Pa-1)
5.6 -0.2 -2.9 0 0 0
-0.2 5.3 -2.9 0 0 0
-2.9 -2.9 7.8 0 0 0
0 0 0 10 0 0
0 0 0 0 10.8 0
0 0 0 0 0 14
Shear Modulus GV
80 GPa
Bulk Modulus KV
149 GPa
Shear Modulus GR
74 GPa
Bulk Modulus KR
148 GPa
Shear Modulus GVRH
77 GPa
Bulk Modulus KVRH
148 GPa
Elastic Anisotropy
0.40
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TaGeRh (mp-972224) 0.1747 0.000 3
NbGeIr (mp-22287) 0.1416 0.000 3
CaInPt (mp-570689) 0.1509 0.000 3
MnSiNi (mp-20949) 0.1669 0.000 3
VNiGe (mp-1095536) 0.1534 0.000 3
Yb3In3Ge2Au (mp-981207) 0.5226 0.000 4
Na2LiGaAs2 (mp-9722) 0.5787 0.000 4
K2NaInSb2 (mp-505767) 0.6133 0.000 4
LiCa2InGe2 (mp-570850) 0.6111 0.000 4
U3Al3NiRu2 (mp-1080528) 0.5456 0.087 4
YbH2 (mp-864603) 0.2719 0.000 2
CaH2 (mp-23713) 0.3393 0.000 2
SrH2 (mp-23714) 0.3235 0.000 2
Co2P (mp-22204) 0.3837 0.000 2
BaH2 (mp-23715) 0.3019 0.000 2
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 Cu_pv Si
Final Energy/Atom
-6.3477 eV
Corrected Energy
-75.8887 eV
Uncorrected energy = -76.1727 eV Composition-based energy adjustment (0.071 eV/atom x 4.0 atoms) = 0.2840 eV Corrected energy = -75.8887 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 629204
  • 87197
Submitted by
User remarks:
  • Titanium copper silicide (1/1/1)

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)