material

TiB2

ID:

mp-1145

DOI:

10.17188/1187840


Tags: Titanium boride (1/2)

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
-1.057 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
4.49 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
P6/mmm [191]
Hall
-P 6 2
Point Group
6/mmm
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 ↑ ↓

  • 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]
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.004 176.1
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.011 88.0
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.011 199.4
SiO2 (mp-6930) <1 0 1> <1 0 1> 0.015 176.7
Ag (mp-124) <1 0 0> <1 0 1> 0.016 138.9
InAs (mp-20305) <1 1 1> <0 0 1> 0.019 199.4
NaCl (mp-22862) <1 1 1> <0 0 1> 0.022 55.8
GaN (mp-804) <1 0 0> <1 1 0> 0.027 16.9
CdSe (mp-2691) <1 1 1> <0 0 1> 0.030 199.4
C (mp-66) <1 1 0> <1 0 0> 0.053 107.6
AlN (mp-661) <1 1 0> <1 0 1> 0.056 189.3
GaSb (mp-1156) <1 1 1> <0 0 1> 0.056 199.4
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.057 84.7
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.058 151.6
Al (mp-134) <1 1 1> <0 0 1> 0.066 199.4
C (mp-48) <1 1 1> <0 0 1> 0.066 167.5
TiO2 (mp-390) <1 0 0> <1 0 0> 0.067 146.7
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.072 137.0
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.080 205.4
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.082 264.1
GaP (mp-2490) <1 0 0> <1 1 0> 0.095 271.1
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.096 97.8
Al2O3 (mp-1143) <0 0 1> <1 0 1> 0.099 138.9
PbSe (mp-2201) <1 1 1> <0 0 1> 0.099 199.4
BN (mp-984) <0 0 1> <0 0 1> 0.100 71.8
SrTiO3 (mp-4651) <1 1 1> <1 1 1> 0.101 280.9
DyScO3 (mp-31120) <1 1 0> <1 1 0> 0.104 254.2
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.108 84.7
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.111 223.4
MgO (mp-1265) <1 0 0> <0 0 1> 0.117 127.6
Si (mp-149) <1 0 0> <1 1 0> 0.128 271.1
CeO2 (mp-20194) <1 0 0> <1 1 0> 0.135 271.1
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.136 127.6
TbScO3 (mp-31119) <1 1 0> <1 1 0> 0.138 254.2
CaF2 (mp-2741) <1 0 0> <1 1 0> 0.139 271.1
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.145 199.4
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.149 185.9
LaF3 (mp-905) <1 0 0> <1 0 1> 0.150 214.6
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.152 199.4
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.155 156.5
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.159 23.9
KCl (mp-23193) <1 1 1> <0 0 1> 0.171 71.8
LiF (mp-1138) <1 1 1> <0 0 1> 0.179 199.4
KCl (mp-23193) <1 1 0> <1 0 0> 0.181 58.7
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.181 118.6
Mg (mp-153) <1 0 0> <1 1 0> 0.189 16.9
LiNbO3 (mp-3731) <1 0 0> <1 1 1> 0.197 74.9
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.205 47.9
LiNbO3 (mp-3731) <1 1 1> <1 0 0> 0.209 264.1
LiTaO3 (mp-3666) <1 0 1> <1 1 0> 0.211 152.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
642 75 106 0 0 0
75 642 106 0 0 0
106 106 443 0 0 0
0 0 0 258 0 0
0 0 0 0 258 0
0 0 0 0 0 283
Compliance Tensor Sij (10-12Pa-1)
1.6 -0.1 -0.4 0 0 0
-0.1 1.6 -0.4 0 0 0
-0.4 -0.4 2.4 0 0 0
0 0 0 3.9 0 0
0 0 0 0 3.9 0
0 0 0 0 0 3.5
Shear Modulus GV
256 GPa
Bulk Modulus KV
256 GPa
Shear Modulus GR
250 GPa
Bulk Modulus KR
251 GPa
Shear Modulus GVRH
253 GPa
Bulk Modulus KVRH
253 GPa
Elastic Anisotropy
0.14
Poisson's Ratio
0.13

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
50
U Values
--
Pseudopotentials
VASP PAW: B Ti_pv
Final Energy/Atom
-8.1425 eV
Corrected Energy
-24.4274 eV
-24.4274 eV = -24.4274 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 78848
  • 165124
  • 615591
  • 615593
  • 615594
  • 615595
  • 615599
  • 56723
  • 44596
  • 659126
  • 30330
  • 78847

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)