material

Ti(BiO3)2

ID:

mvc-14940

DOI:

10.17188/1319331


Material Details

Final Magnetic Moment
1.707 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
-1.850 eV

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

Energy Above Hull / Atom
0.309 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
6.63 g/cm3

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

Decomposes To
BiO2 + TiO2
Band Gap
0.343 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
P4mm [99]
Hall
P 4 2
Point Group
4mm
Crystal System
tetragonal
We have not yet calculated a detailed bandstructure for this material
  • 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]
TeO2 (mp-2125) <0 0 1> <1 1 0> -0.074 258.9
C (mp-66) <1 1 0> <1 0 0> -0.034 287.7
CdS (mp-672) <0 0 1> <1 0 0> -0.006 261.6
ZnO (mp-2133) <0 0 1> <1 0 0> -0.001 235.4
LaF3 (mp-905) <0 0 1> <1 0 1> 0.000 272.9
TiO2 (mp-390) <1 1 0> <1 0 0> 0.001 52.3
TiO2 (mp-390) <0 0 1> <0 0 1> 0.002 28.9
PbS (mp-21276) <1 0 0> <0 0 1> 0.002 144.5
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.002 144.5
MgO (mp-1265) <1 0 0> <0 0 1> 0.003 144.5
ZnO (mp-2133) <1 0 1> <1 1 0> 0.003 295.9
NaCl (mp-22862) <1 0 0> <0 0 1> 0.005 260.2
SiC (mp-11714) <1 1 0> <1 0 1> 0.008 272.9
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.009 209.2
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.010 318.0
C (mp-66) <1 0 0> <0 0 1> 0.010 115.6
SiC (mp-7631) <0 0 1> <1 0 1> 0.011 117.0
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.011 183.1
SiC (mp-11714) <0 0 1> <1 0 1> 0.013 117.0
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.014 261.6
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.014 202.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.017 231.2
MgO (mp-1265) <1 1 0> <1 1 1> 0.017 281.7
GaSe (mp-1943) <0 0 1> <0 0 1> 0.018 202.3
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.021 144.5
PbSe (mp-2201) <1 1 0> <1 1 1> 0.022 328.6
GaN (mp-804) <0 0 1> <1 0 0> 0.022 287.7
LiNbO3 (mp-3731) <1 1 1> <1 1 0> 0.022 258.9
SiC (mp-8062) <1 1 1> <0 0 1> 0.023 231.2
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.023 209.2
GaTe (mp-542812) <1 0 0> <1 0 1> 0.024 311.9
AlN (mp-661) <1 0 1> <1 1 1> 0.025 140.8
YVO4 (mp-19133) <0 0 1> <1 0 1> 0.025 155.9
Ag (mp-124) <1 1 0> <1 0 0> 0.026 287.7
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.028 340.0
GaSb (mp-1156) <1 1 0> <1 1 1> 0.029 328.6
LiTaO3 (mp-3666) <1 1 1> <1 1 0> 0.030 258.9
C (mp-48) <0 0 1> <1 0 1> 0.033 117.0
LiNbO3 (mp-3731) <1 1 0> <1 1 0> 0.034 258.9
CdSe (mp-2691) <1 1 0> <1 1 1> 0.037 328.6
MgF2 (mp-1249) <1 0 1> <1 1 1> 0.040 187.8
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.040 209.2
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.041 194.9
Ni (mp-23) <1 1 1> <1 0 1> 0.042 233.9
AlN (mp-661) <1 1 0> <1 1 1> 0.043 187.8
BaF2 (mp-1029) <1 0 0> <1 1 1> 0.044 234.7
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.044 115.6
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.045 209.2
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.048 144.5
PbS (mp-21276) <1 1 1> <1 0 1> 0.049 311.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
40 14 14 0 0 0
14 94 50 0 0 0
14 50 94 0 0 0
0 0 0 32 0 0
0 0 0 0 -10 0
0 0 0 0 0 -10
Compliance Tensor Sij (10-12Pa-1)
26.8 -2.7 -2.7 0 0 0
-2.7 15.3 -7.8 0 0 0
-2.7 -7.8 15.3 0 0 0
0 0 0 31.2 0 0
0 0 0 0 -103.2 0
0 0 0 0 0 -103.2
Shear Modulus GV
12 GPa
Bulk Modulus KV
43 GPa
Shear Modulus GR
-62 GPa
Bulk Modulus KR
32 GPa
Shear Modulus GVRH
-25 GPa
Bulk Modulus KVRH
38 GPa
Elastic Anisotropy
-5.68
Poisson's Ratio
0.92

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
108
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Bi O
Final Energy/Atom
-6.4124 eV
Corrected Energy
-61.9257 eV
-61.9257 eV = -57.7120 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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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)