material

Ti2Bi

ID:

mp-568069

DOI:

10.17188/1274233


Tags: Bismuth titanium (1/2)

Material Details

Final Magnetic Moment
0.442 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-0.130 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
8.00 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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) <0 1 1> <0 0 1> 0.001 215.3
NaCl (mp-22862) <1 0 0> <0 0 1> 0.004 161.5
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.007 143.6
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.007 71.8
PbS (mp-21276) <1 0 0> <0 0 1> 0.008 35.9
LiAlO2 (mp-3427) <1 1 0> <1 0 1> 0.015 187.0
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.015 238.8
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.021 340.9
CdS (mp-672) <1 0 1> <0 0 1> 0.036 197.4
TiO2 (mp-390) <0 0 1> <0 0 1> 0.036 71.8
Ni (mp-23) <1 0 0> <0 0 1> 0.038 161.5
MgO (mp-1265) <1 0 0> <0 0 1> 0.040 17.9
LaF3 (mp-905) <1 1 0> <1 0 1> 0.045 187.0
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.047 376.8
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.051 269.2
Ga2O3 (mp-886) <1 1 -1> <0 0 1> 0.053 161.5
InP (mp-20351) <1 0 0> <0 0 1> 0.056 35.9
LiNbO3 (mp-3731) <1 1 0> <1 1 0> 0.063 253.3
ZnO (mp-2133) <1 0 1> <0 0 1> 0.063 215.3
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.066 215.3
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.068 298.5
Cu (mp-30) <1 1 0> <1 0 1> 0.070 187.0
Te2W (mp-22693) <0 0 1> <1 0 0> 0.073 179.1
KCl (mp-23193) <1 0 0> <0 0 1> 0.073 161.5
ZnO (mp-2133) <1 1 1> <0 0 1> 0.078 287.1
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.079 119.4
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.089 305.1
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.091 71.8
InP (mp-20351) <1 1 0> <1 0 1> 0.091 249.3
Au (mp-81) <1 1 0> <1 0 1> 0.093 124.7
LiTaO3 (mp-3666) <1 1 0> <1 1 0> 0.094 253.3
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.096 287.1
WS2 (mp-224) <1 0 0> <1 0 0> 0.105 179.1
C (mp-66) <1 1 0> <1 0 1> 0.109 311.7
GaTe (mp-542812) <1 0 1> <0 0 1> 0.122 197.4
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.132 305.1
WS2 (mp-224) <1 1 0> <1 0 0> 0.135 238.8
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.136 89.7
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.138 287.1
MgO (mp-1265) <1 1 1> <1 1 0> 0.141 253.3
KTaO3 (mp-3614) <1 1 1> <1 0 1> 0.143 249.3
AlN (mp-661) <0 0 1> <0 0 1> 0.148 179.4
Mg (mp-153) <0 0 1> <0 0 1> 0.151 233.3
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.151 143.6
GaTe (mp-542812) <1 0 0> <0 0 1> 0.156 89.7
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.157 215.3
SiC (mp-7631) <1 0 0> <0 0 1> 0.158 233.3
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.158 358.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.159 358.9
AlN (mp-661) <1 0 1> <1 1 0> 0.159 253.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
79 53 75 0 0 0
53 79 75 0 0 0
75 75 155 0 0 0
0 0 0 16 0 0
0 0 0 0 16 0
0 0 0 0 0 64
Compliance Tensor Sij (10-12Pa-1)
27.5 -10.9 -8 0 0 0
-10.9 27.5 -8 0 0 0
-8 -8 14.2 0 0 0
0 0 0 63.7 0 0
0 0 0 0 63.7 0
0 0 0 0 0 15.7
Shear Modulus GV
26 GPa
Bulk Modulus KV
80 GPa
Shear Modulus GR
18 GPa
Bulk Modulus KR
65 GPa
Shear Modulus GVRH
22 GPa
Bulk Modulus KVRH
72 GPa
Elastic Anisotropy
2.38
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
64
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Bi
Final Energy/Atom
-6.6898 eV
Corrected Energy
-40.1390 eV
-40.1390 eV = -40.1390 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 617225

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)