material

Ti6Si2B

ID:

mp-11750

DOI:

10.17188/1188346


Tags: High pressure experimental phase Titanium silicide boride (6/2/1) - C22 Titanium silicide boride (6/2/1)

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
Non-magnetic
Formation Energy / Atom
-0.655 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
4.45 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
P62m [189]
Hall
P 6 2
Point Group
6m2
Crystal System
hexagonal

Band Structure

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

sign indicates spin ↑ ↓

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]
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.009 119.6
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.015 90.0
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.021 337.7
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.021 157.6
Si (mp-149) <1 1 0> <1 0 0> 0.022 337.7
GaN (mp-804) <0 0 1> <0 0 1> 0.022 279.1
LiF (mp-1138) <1 1 0> <1 1 0> 0.052 117.0
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.053 202.6
Te2W (mp-22693) <0 0 1> <1 1 0> 0.080 156.0
AlN (mp-661) <0 0 1> <0 0 1> 0.080 159.5
CdWO4 (mp-19387) <1 0 1> <1 1 1> 0.092 223.1
ZnO (mp-2133) <0 0 1> <1 0 0> 0.097 112.6
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.098 337.7
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.105 180.1
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.115 270.1
BN (mp-984) <0 0 1> <1 0 0> 0.116 180.1
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.118 270.1
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.124 279.1
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.127 315.1
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.145 337.7
Al (mp-134) <1 1 0> <1 1 0> 0.162 117.0
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.167 225.1
MgF2 (mp-1249) <0 0 1> <1 1 0> 0.175 156.0
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.178 112.6
BN (mp-984) <1 0 1> <1 0 0> 0.178 180.1
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.188 202.6
KCl (mp-23193) <1 1 1> <0 0 1> 0.195 279.1
PbS (mp-21276) <1 0 0> <1 0 0> 0.196 180.1
Cu (mp-30) <1 1 0> <1 0 0> 0.204 292.6
Mg (mp-153) <1 0 1> <1 1 1> 0.212 55.8
Ag (mp-124) <1 0 0> <1 1 0> 0.213 272.9
GaN (mp-804) <1 1 0> <1 0 0> 0.214 202.6
Si (mp-149) <1 1 1> <1 1 0> 0.217 156.0
CeO2 (mp-20194) <1 1 1> <1 1 0> 0.221 156.0
GaP (mp-2490) <1 1 0> <1 0 0> 0.224 337.7
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.237 156.0
C (mp-66) <1 1 1> <1 1 0> 0.250 156.0
SiC (mp-11714) <0 0 1> <1 1 0> 0.254 156.0
GaP (mp-2490) <1 1 1> <1 1 0> 0.256 156.0
SiC (mp-7631) <0 0 1> <1 1 0> 0.262 156.0
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.264 117.0
CaCO3 (mp-3953) <0 0 1> <1 1 0> 0.266 156.0
Ni (mp-23) <1 1 0> <1 1 0> 0.270 194.9
SiC (mp-11714) <1 0 1> <1 0 0> 0.279 225.1
CdS (mp-672) <0 0 1> <1 1 1> 0.287 278.9
YVO4 (mp-19133) <1 1 1> <1 0 0> 0.295 247.6
ZnO (mp-2133) <1 1 0> <1 1 0> 0.299 272.9
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.307 278.9
C (mp-66) <1 1 0> <1 1 0> 0.309 194.9
CaF2 (mp-2741) <1 1 1> <1 1 0> 0.316 156.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
294 80 92 0 0 -0
80 294 92 0 0 -0
92 92 230 0 0 -0
0 0 0 116 -0 0
0 0 0 -0 116 0
-0 -0 -0 0 0 107
Compliance Tensor Sij (10-12Pa-1)
4 -0.7 -1.3 0 0 0
-0.7 4 -1.3 0 0 0
-1.3 -1.3 5.4 0 0 0
0 0 0 8.6 0 0
0 0 0 0 8.6 0
0 0 0 0 0 9.3
Shear Modulus GV
105 GPa
Bulk Modulus KV
149 GPa
Shear Modulus GR
102 GPa
Bulk Modulus KR
148 GPa
Shear Modulus GVRH
104 GPa
Bulk Modulus KVRH
149 GPa
Elastic Anisotropy
0.13
Poisson's Ratio
0.22

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.27062 -0.27062 0.00000 0.00000 -0.00000 -0.00000
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.27062
-0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
Piezoelectric Modulus ‖eijmax
0.38272 C/m2
Crystallographic Direction vmax
-1.00000
-0.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
120.36 0.00 0.00
0.00 120.36 0.00
0.00 0.00 48.28
Dielectric Tensor εij (total)
125.21 0.00 0.00
0.00 125.21 0.00
0.00 0.00 49.92
Polycrystalline dielectric constant εpoly
(electronic contribution)
26.79
Polycrystalline dielectric constant εpoly
(total)
26.79
Refractive Index n
5.18
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ho6Bi2Rh (mp-975589) 0.1101 0.000 3
Sc6Te2Rh (mp-31072) 0.1584 0.000 3
Er6Te2Ru (mp-754673) 0.1506 0.000 3
Zr6CuBi2 (mp-1078729) 0.0962 0.000 3
Ho6MnTe2 (mp-1079239) 0.1276 0.000 3
Tb3Mn3Ga2Si (mp-22582) 0.6753 0.134 4
Lu3Mn3Ga2Si (mp-568631) 0.7164 0.069 4
Tm3Mn3Ga2Si (mp-570450) 0.6689 0.082 4
Er3Mn3Ga2Si (mp-570867) 0.7230 0.102 4
Dy3Mn3Ga2Si (mp-21038) 0.6737 0.121 4
USe2 (mp-8591) 0.5649 0.028 2
Mn2P (mp-571176) 0.6013 0.000 2
Ti2P (mp-30218) 0.5280 0.000 2
K2Re (mp-1080778) 0.4805 1.981 2
K2Tc (mp-1084834) 0.4280 1.560 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: B Si Ti_pv
Final Energy/Atom
-7.8672 eV
Corrected Energy
-70.8049 eV
-70.8049 eV = -70.8049 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 181164
  • 98945
Submitted by
User remarks:
  • High pressure experimental phase
  • Titanium silicide boride (6/2/1) - C22

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)