material

TiB

ID:

mp-10143

DOI:

10.17188/1186675

Warnings: [?]
  1. Volume change > 20.0%

Tags: Titanium boride (1/1)

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
Unknown
Formation Energy / Atom
0.724 eV

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

Energy Above Hull / Atom
1.554 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
3.19 g/cm3

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

Decomposes To
TiB
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
F43m [216]
Hall
F 4 2 3
Point Group
43m
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]
YVO4 (mp-19133) <1 0 1> <1 1 0> -0.243 69.7
LiGaO2 (mp-5854) <0 1 0> <1 0 0> -0.242 98.5
LiGaO2 (mp-5854) <0 0 1> <1 1 0> -0.199 139.3
DyScO3 (mp-31120) <1 0 1> <1 1 0> -0.172 278.6
TbScO3 (mp-31119) <1 0 1> <1 1 0> -0.159 278.6
BN (mp-984) <1 1 0> <1 0 0> -0.096 270.9
ZrO2 (mp-2858) <0 1 1> <1 1 0> -0.059 313.4
BN (mp-984) <1 0 0> <1 0 0> -0.056 270.9
Mg (mp-153) <1 1 0> <1 1 0> -0.052 174.1
Mg (mp-153) <0 0 1> <1 0 0> -0.049 221.6
InP (mp-20351) <1 0 0> <1 1 1> -0.041 213.3
Ag (mp-124) <1 1 1> <1 0 0> -0.039 147.8
YVO4 (mp-19133) <1 1 1> <1 0 0> -0.036 246.3
SiO2 (mp-6930) <1 0 0> <1 1 0> -0.030 139.3
BN (mp-984) <1 0 1> <1 1 0> -0.029 243.8
CdWO4 (mp-19387) <0 1 0> <1 0 0> -0.025 320.1
TiO2 (mp-390) <1 0 0> <1 1 1> -0.020 298.6
NdGaO3 (mp-3196) <0 0 1> <1 0 0> -0.020 123.1
ZrO2 (mp-2858) <1 1 0> <1 1 0> -0.001 278.6
Ni (mp-23) <1 0 0> <1 0 0> 0.000 24.6
Ni (mp-23) <1 1 0> <1 1 0> 0.000 34.8
TePb (mp-19717) <1 1 1> <1 1 1> 0.000 298.6
LiGaO2 (mp-5854) <1 1 1> <1 1 0> 0.000 278.6
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.002 197.0
GaN (mp-804) <0 0 1> <1 1 1> 0.003 170.6
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.003 320.1
AlN (mp-661) <0 0 1> <1 0 0> 0.003 197.0
CsI (mp-614603) <1 0 0> <1 0 0> 0.005 123.1
Ga2O3 (mp-886) <1 1 -1> <1 1 0> 0.006 243.8
CaCO3 (mp-3953) <1 0 0> <1 0 0> 0.006 172.4
C (mp-48) <1 0 0> <1 0 0> 0.007 270.9
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.009 139.3
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.009 170.6
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.010 221.6
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.011 313.4
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.011 298.6
GaN (mp-804) <1 1 0> <1 1 0> 0.014 174.1
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.017 123.1
ZnO (mp-2133) <0 0 1> <1 1 0> 0.019 139.3
Al (mp-134) <1 1 0> <1 1 0> 0.019 69.7
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.020 197.0
GaN (mp-804) <1 1 1> <1 0 0> 0.020 123.1
BN (mp-984) <0 0 1> <1 1 1> 0.022 170.6
C (mp-48) <0 0 1> <1 1 0> 0.023 104.5
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.023 123.1
GaAs (mp-2534) <1 1 0> <1 1 0> 0.024 139.3
GaAs (mp-2534) <1 1 1> <1 1 1> 0.024 170.6
InSb (mp-20012) <1 0 0> <1 0 0> 0.024 221.6
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.030 104.5
KTaO3 (mp-3614) <1 1 1> <1 1 0> 0.032 139.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
75 115 115 0 0 0
115 75 115 0 0 0
115 115 75 0 0 0
0 0 0 1 0 0
0 0 0 0 1 0
0 0 0 0 0 1
Compliance Tensor Sij (10-12Pa-1)
-15.5 9.4 9.4 0 0 0
9.4 -15.5 9.4 0 0 0
9.4 9.4 -15.5 0 0 0
0 0 0 773.2 0 0
0 0 0 0 773.2 0
0 0 0 0 0 773.2
Shear Modulus GV
-7 GPa
Bulk Modulus KV
101 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
101 GPa
Shear Modulus GVRH
-3 GPa
Bulk Modulus KVRH
101 GPa
Elastic Anisotropy
-21.14
Poisson's Ratio
0.51

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: B Ti_pv
Final Energy/Atom
-6.5648 eV
Corrected Energy
-13.1296 eV
-13.1296 eV = -13.1296 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 44595

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)