material

TiB

ID:

mp-7857

DOI:

10.17188/1307753


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
-0.831 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
4.57 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

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%)

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) <0 0 1> <0 0 1> 0.009 209.2
CdS (mp-672) <1 1 0> <1 0 1> 0.009 249.8
LiF (mp-1138) <1 0 0> <0 0 1> 0.021 83.7
Cu (mp-30) <1 0 0> <1 0 1> 0.026 156.1
NdGaO3 (mp-3196) <0 1 1> <0 1 0> 0.031 261.6
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.039 168.1
MoS2 (mp-1434) <1 1 1> <1 1 0> 0.051 235.3
ZnO (mp-2133) <1 1 1> <0 0 1> 0.052 223.1
WS2 (mp-224) <1 0 1> <0 0 1> 0.057 139.5
MoS2 (mp-1434) <1 1 0> <1 1 0> 0.064 235.3
Ge (mp-32) <1 0 0> <0 0 1> 0.065 167.3
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.076 223.1
YVO4 (mp-19133) <1 1 0> <0 1 1> 0.094 326.5
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.100 134.4
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.126 223.1
Mg (mp-153) <1 1 1> <0 1 0> 0.137 149.5
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.139 201.7
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.140 167.3
GaAs (mp-2534) <1 0 0> <0 0 1> 0.143 167.3
ZrO2 (mp-2858) <1 0 -1> <1 0 1> 0.160 218.6
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.171 125.5
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.172 209.2
Te2Mo (mp-602) <1 1 0> <0 1 1> 0.204 93.3
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.208 167.3
ZrO2 (mp-2858) <1 0 1> <1 1 1> 0.213 218.3
WS2 (mp-224) <1 1 0> <0 1 1> 0.225 233.2
C (mp-48) <1 1 1> <0 1 0> 0.245 205.6
CaCO3 (mp-3953) <1 1 0> <0 1 0> 0.249 149.5
SiC (mp-8062) <1 1 1> <0 1 0> 0.257 130.8
GaN (mp-804) <1 0 0> <0 1 0> 0.258 149.5
GaN (mp-804) <1 0 1> <1 1 0> 0.261 134.4
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.262 223.1
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.275 167.3
KCl (mp-23193) <1 0 0> <1 0 1> 0.277 124.9
KCl (mp-23193) <1 1 0> <0 0 1> 0.284 292.9
C (mp-66) <1 0 0> <1 0 1> 0.285 156.1
Fe2O3 (mp-24972) <1 0 0> <0 1 0> 0.297 280.3
SiC (mp-11714) <1 0 0> <0 1 1> 0.299 93.3
SiC (mp-7631) <1 0 0> <0 1 1> 0.315 46.6
BN (mp-984) <1 0 1> <0 0 1> 0.329 181.3
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.332 168.1
ZrO2 (mp-2858) <1 0 0> <1 1 1> 0.338 145.6
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.339 100.8
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.341 134.4
MgF2 (mp-1249) <1 1 1> <1 1 1> 0.347 182.0
WS2 (mp-224) <1 1 1> <0 1 1> 0.351 233.2
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.357 235.3
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.360 153.4
Ni (mp-23) <1 1 1> <0 1 1> 0.360 209.9
TeO2 (mp-2125) <1 1 1> <0 0 1> 0.368 209.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
418 109 60 0 0 0
109 418 88 0 0 0
60 88 519 0 0 0
0 0 0 220 0 0
0 0 0 0 195 0
0 0 0 0 0 176
Compliance Tensor Sij (10-12Pa-1)
2.6 -0.6 -0.2 0 0 0
-0.6 2.6 -0.4 0 0 0
-0.2 -0.4 2 0 0 0
0 0 0 4.6 0 0
0 0 0 0 5.1 0
0 0 0 0 0 5.7
Shear Modulus GV
191 GPa
Bulk Modulus KV
208 GPa
Shear Modulus GR
188 GPa
Bulk Modulus KR
207 GPa
Shear Modulus GVRH
190 GPa
Bulk Modulus KVRH
207 GPa
Elastic Anisotropy
0.09
Poisson's Ratio
0.15

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: B Ti_pv
Final Energy/Atom
-8.1189 eV
Corrected Energy
-64.9515 eV
-64.9515 eV = -64.9515 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 615596
  • 24701

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)