material

TiBO3

ID:

mp-9716

DOI:

10.17188/1313531


Tags: Titanium(III) borate

Material Details

Final Magnetic Moment
2.000 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
-3.015 eV

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

Energy Above Hull / Atom
0.074 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
3.70 g/cm3

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

Decomposes To
TiO2 + TiB2 + B2O3
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
R3c [167]
Hall
-R 3 2"c
Point Group
3m
Crystal System
trigonal

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]
Ge (mp-32) <1 1 1> <0 0 1> 0.001 57.5
GaAs (mp-2534) <1 0 0> <0 0 1> 0.002 363.9
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.003 76.6
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.003 211.5
PbS (mp-21276) <1 1 1> <0 0 1> 0.006 249.0
GaAs (mp-2534) <1 1 1> <0 0 1> 0.008 57.5
AlN (mp-661) <1 0 0> <1 0 0> 0.009 141.0
AlN (mp-661) <1 1 0> <1 1 0> 0.009 244.2
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.010 363.9
Ge (mp-32) <1 0 0> <0 0 1> 0.013 363.9
InSb (mp-20012) <1 1 1> <0 0 1> 0.020 76.6
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.027 57.5
Au (mp-81) <1 1 1> <0 0 1> 0.029 363.9
CdTe (mp-406) <1 1 1> <0 0 1> 0.031 76.6
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.036 76.6
CdTe (mp-406) <1 0 0> <0 0 1> 0.039 306.5
LiF (mp-1138) <1 0 0> <0 0 1> 0.046 134.1
InSb (mp-20012) <1 0 0> <0 0 1> 0.048 306.5
SiC (mp-8062) <1 1 1> <0 0 1> 0.057 134.1
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.061 153.2
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.065 282.0
TiO2 (mp-390) <0 0 1> <0 0 1> 0.067 306.5
SiC (mp-11714) <0 0 1> <0 0 1> 0.072 57.5
SiC (mp-7631) <0 0 1> <0 0 1> 0.081 57.5
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.084 287.3
GaN (mp-804) <1 0 0> <1 0 1> 0.089 219.1
Ag (mp-124) <1 1 1> <0 0 1> 0.094 363.9
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.097 153.2
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.106 268.2
ZnO (mp-2133) <1 1 1> <1 0 0> 0.113 282.0
GaN (mp-804) <0 0 1> <0 0 1> 0.116 172.4
NaCl (mp-22862) <1 1 0> <0 0 1> 0.118 229.8
InP (mp-20351) <1 1 1> <0 0 1> 0.118 249.0
Ni (mp-23) <1 0 0> <1 0 0> 0.122 282.0
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.123 153.2
TePb (mp-19717) <1 1 0> <0 0 1> 0.130 306.5
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.131 306.5
SiC (mp-11714) <1 0 1> <1 0 1> 0.137 292.2
C (mp-66) <1 1 0> <0 0 1> 0.144 287.3
SiC (mp-7631) <1 1 0> <1 1 0> 0.157 244.2
SiC (mp-7631) <1 0 0> <1 0 0> 0.157 141.0
Mg (mp-153) <1 1 1> <0 0 1> 0.157 363.9
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.164 306.5
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.167 344.8
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.172 191.5
AlN (mp-661) <1 0 1> <0 0 1> 0.179 325.6
KP(HO2)2 (mp-23959) <0 1 1> <1 0 0> 0.180 211.5
Mg (mp-153) <1 0 0> <1 0 1> 0.181 219.1
CdS (mp-672) <1 0 1> <0 0 1> 0.184 229.8
TePb (mp-19717) <1 0 0> <0 0 1> 0.194 306.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
335 155 118 32 -0 0
155 335 118 -32 -0 -0
118 118 215 0 -0 -0
32 -32 0 73 -0 -0
-0 -0 -0 -0 73 32
0 0 -0 -0 32 90
Compliance Tensor Sij (10-12Pa-1)
4.7 -1.9 -1.5 -2.8 0 0
-1.9 4.7 -1.5 2.8 0 0
-1.5 -1.5 6.3 0 0 0
-2.8 2.8 0 16.2 0 0
0 0 0 0 16.2 -5.7
0 0 0 0 -5.7 13.1
Shear Modulus GV
80 GPa
Bulk Modulus KV
185 GPa
Shear Modulus GR
69 GPa
Bulk Modulus KR
173 GPa
Shear Modulus GVRH
74 GPa
Bulk Modulus KVRH
179 GPa
Elastic Anisotropy
0.91
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: B O Ti_pv
Final Energy/Atom
-8.4702 eV
Corrected Energy
-88.9156 eV
-88.9156 eV = -84.7019 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 402039

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)