material

TiO2

ID:

mp-2657

DOI:

10.17188/1184648


Tags: Titanium oxide Rutile Titanium titanium(III) boron oxide (0.93/0.07/0.02/2) Titanium dioxide - rutile Rutile ((Al2O3)-doped) Rutile, niobian Rutile (B-doped) Titanium dioxide Titanium oxide - C Anatase Titanium dioxide - rutile thin film, nanostructured

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
-3.482 eV

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

Energy Above Hull / Atom
0.037 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
4.13 g/cm3

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

Decomposes To
TiO2
Band Gap
1.781 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
P42/mnm [136]
Hall
-P 4n 2n
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Ag (mp-124) <1 0 0> <0 0 1> 0.000 86.6
Cu (mp-30) <1 1 1> <1 1 1> 0.001 204.1
SiC (mp-8062) <1 0 0> <0 0 1> 0.006 173.1
TePb (mp-19717) <1 0 0> <0 0 1> 0.010 43.3
GaP (mp-2490) <1 1 0> <1 0 1> 0.012 128.4
Al (mp-134) <1 1 0> <1 0 1> 0.013 231.1
PbSe (mp-2201) <1 0 0> <0 0 1> 0.015 194.8
Au (mp-81) <1 0 0> <0 0 1> 0.019 86.6
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.022 204.1
CaF2 (mp-2741) <1 1 0> <1 0 1> 0.030 128.4
GaSb (mp-1156) <1 0 0> <0 0 1> 0.035 194.8
CsI (mp-614603) <1 0 0> <1 0 1> 0.036 308.1
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.037 231.1
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.038 317.8
GaSe (mp-1943) <1 1 0> <1 1 1> 0.043 116.6
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.043 152.0
Cu (mp-30) <1 1 0> <1 1 1> 0.052 204.1
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.053 204.1
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.054 204.1
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.055 43.3
NdGaO3 (mp-3196) <0 0 1> <1 0 1> 0.056 154.0
NdGaO3 (mp-3196) <0 1 0> <1 0 1> 0.057 128.4
CdSe (mp-2691) <1 0 0> <0 0 1> 0.058 194.8
InP (mp-20351) <1 1 0> <1 0 0> 0.063 248.7
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.067 207.2
SrTiO3 (mp-4651) <0 0 1> <1 0 1> 0.067 154.0
ZnSe (mp-1190) <1 1 0> <1 0 1> 0.067 231.1
GaN (mp-804) <1 1 1> <1 0 1> 0.070 154.0
NaCl (mp-22862) <1 1 0> <1 0 1> 0.072 231.1
NdGaO3 (mp-3196) <1 1 0> <1 0 1> 0.073 308.1
Fe2O3 (mp-24972) <1 1 0> <1 0 0> 0.076 124.3
Mg (mp-153) <1 0 0> <1 1 1> 0.078 116.6
Te2W (mp-22693) <0 1 1> <1 0 1> 0.091 231.1
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.092 108.2
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.092 138.2
AlN (mp-661) <1 0 0> <1 0 0> 0.101 110.5
TePb (mp-19717) <1 1 0> <0 0 1> 0.103 302.9
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.108 303.9
GaAs (mp-2534) <1 1 0> <1 0 1> 0.109 231.1
Ag (mp-124) <1 1 0> <1 0 0> 0.114 221.0
Si (mp-149) <1 1 0> <1 0 1> 0.119 128.4
Te2W (mp-22693) <0 0 1> <1 1 0> 0.125 156.3
CeO2 (mp-20194) <1 1 0> <1 0 1> 0.128 128.4
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.128 303.9
CaF2 (mp-2741) <1 0 0> <1 0 1> 0.128 154.0
GaN (mp-804) <1 1 0> <1 0 1> 0.129 205.4
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.132 194.8
PbSe (mp-2201) <1 1 1> <1 1 1> 0.133 204.1
SrTiO3 (mp-4651) <1 1 0> <1 0 1> 0.138 308.1
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.139 152.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
472 149 149 0 0 0
149 262 168 0 0 0
149 168 262 0 0 0
0 0 0 212 0 0
0 0 0 0 113 0
0 0 0 0 0 113
Compliance Tensor Sij (10-12Pa-1)
2.7 -0.9 -0.9 0 0 0
-0.9 6.8 -3.9 0 0 0
-0.9 -3.9 6.8 0 0 0
0 0 0 4.7 0 0
0 0 0 0 8.8 0
0 0 0 0 0 8.8
Shear Modulus GV
123 GPa
Bulk Modulus KV
214 GPa
Shear Modulus GR
96 GPa
Bulk Modulus KR
204 GPa
Shear Modulus GVRH
110 GPa
Bulk Modulus KVRH
209 GPa
Elastic Anisotropy
1.43
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: O Ti_pv
Final Energy/Atom
-8.9366 eV
Corrected Energy
-56.4290 eV
-56.4290 eV = -53.6198 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 202240
  • 202241
  • 167953
  • 167954
  • 167955
  • 167956
  • 167957
  • 167958
  • 167959
  • 167960
  • 167961
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  • 31322
  • 165920
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  • 33837
  • 33838
  • 88623
  • 88624
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  • 33842
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  • 33844
  • 33845
  • 33846
  • 36412
  • 36413
  • 36414
  • 36415
  • 34372
  • 31321
  • 66650
  • 31323
  • 31324
  • 31325
  • 31326
  • 31327
  • 31328
  • 31329
  • 31330
  • 161909
  • 23697
  • 169622
  • 169623
  • 169624
  • 169625
  • 169626
  • 169627
  • 169628
  • 169629
  • 169630
  • 169631
  • 169632
  • 169633
  • 169634
  • 169635
  • 169636
  • 169637
  • 169638
  • 169639
  • 169640
  • 169641
  • 159915
  • 167965
  • 200391
  • 168140
  • 168138
  • 24780
  • 69331
  • 62677
  • 62678
  • 62679
  • 51930
  • 51931
  • 51932
  • 51933
  • 51934
  • 51935
  • 82656
  • 51937
  • 51938
  • 51939
  • 51940
  • 51941
  • 24294
  • 53997
  • 16636
  • 39166
  • 24277
  • 39168
  • 39169
  • 39170
  • 39171
  • 39172
  • 33839
  • 33840
  • 74532
  • 33841
  • 88626
  • 88627
  • 63710
  • 51936
  • 82657
  • 44881
  • 53601
  • 53602
  • 51050
  • 76172
  • 109469
  • 93097
  • 9161
  • 64987
  • 85492
  • 85493
  • 85494
  • 85495
  • 39167
  • 97277

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)