material

TiMnO3
ID:

mp-19082
DOI:

10.17188/1193867

Tags: Pyrophanite Manganese(II) titanate(IV) Manganese titanate Ilmenite

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
AFM
Formation Energy / Atom
-2.966 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
4.47 g/cm3

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

Decomposes To
Stable
Band Gap
1.982 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
R3 [148]
Hall
-R 3
Point Group
3
Crystal System
trigonal

Electronic Structure

Topological data for ICSD ID 60006 from Topological Materials Database
Topological Classification
TI*
Subclassification
SEBR†
* Topological insulator
† Split Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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]
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.001 304.0
CdTe (mp-406) <1 1 1> <0 0 1> 0.001 304.0
C (mp-48) <0 0 1> <0 0 1> 0.002 163.7
GaSe (mp-1943) <0 0 1> <0 0 1> 0.004 163.7
InSb (mp-20012) <1 1 1> <0 0 1> 0.005 304.0
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.005 93.6
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.015 23.4
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.026 140.3
MgO (mp-1265) <1 1 1> <0 0 1> 0.030 93.6
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.042 300.2
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.046 280.7
BN (mp-984) <1 1 1> <1 0 1> 0.049 235.8
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.061 210.5
KCl (mp-23193) <1 1 1> <0 0 1> 0.071 70.2
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.075 116.9
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.076 210.5
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.078 23.4
GaN (mp-804) <0 0 1> <0 0 1> 0.083 280.7
GaN (mp-804) <1 0 1> <0 0 1> 0.085 327.4
GaN (mp-804) <1 0 0> <1 0 0> 0.087 150.1
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.089 280.7
InP (mp-20351) <1 1 0> <1 0 0> 0.090 150.1
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 0 0> 0.091 150.1
Te2W (mp-22693) <1 1 0> <1 0 0> 0.092 225.1
Mg (mp-153) <1 0 0> <1 0 0> 0.102 150.1
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.106 280.7
MgF2 (mp-1249) <1 1 0> <1 1 1> 0.106 264.1
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.113 350.8
Ni (mp-23) <1 1 1> <0 0 1> 0.122 280.7
BN (mp-984) <0 0 1> <0 0 1> 0.126 70.2
TiO2 (mp-390) <1 0 1> <0 0 1> 0.140 280.7
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.144 225.1
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.163 304.0
SiC (mp-7631) <0 0 1> <0 0 1> 0.166 210.5
C (mp-48) <1 1 1> <1 0 1> 0.171 235.8
AlN (mp-661) <1 1 1> <1 0 1> 0.174 314.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.179 210.5
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.189 300.2
AlN (mp-661) <0 0 1> <0 0 1> 0.200 163.7
SiC (mp-8062) <1 1 1> <0 0 1> 0.209 304.0
TiO2 (mp-390) <0 0 1> <0 0 1> 0.228 257.3
LiNbO3 (mp-3731) <1 0 1> <1 0 1> 0.232 78.6
TePb (mp-19717) <1 1 1> <0 0 1> 0.233 304.0
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.235 260.0
Cu (mp-30) <1 1 0> <1 0 0> 0.237 75.0
SiC (mp-7631) <1 0 1> <1 0 1> 0.242 235.8
Au (mp-81) <1 1 0> <0 0 1> 0.243 374.2
MgO (mp-1265) <1 0 0> <0 0 1> 0.243 374.2
Au (mp-81) <1 0 0> <1 0 0> 0.253 300.2
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.254 140.3
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
291 141 93 13 9 0
141 291 93 -13 -9 0
93 93 223 0 0 0
13 -13 0 53 0 -9
9 -9 0 0 53 13
0 0 0 -9 13 75
Compliance Tensor Sij (10-12Pa-1)
5.0 -2.2 -1.2 -1.8 -1.2 -0.0
-2.2 5.0 -1.2 1.8 1.2 -0.0
-1.2 -1.2 5.5 -0.0 0.0 0.0
-1.8 1.8 -0.0 20.3 -0.0 2.4
-1.2 1.2 0.0 -0.0 20.3 -3.6
-0.0 -0.0 0.0 2.4 -3.6 14.3
Shear Modulus GV
68 GPa
Bulk Modulus KV
162 GPa
Shear Modulus GR
61 GPa
Bulk Modulus KR
156 GPa
Shear Modulus GVRH
64 GPa
Bulk Modulus KVRH
159 GPa
Elastic Anisotropy
0.57
Poisson's Ratio
0.32

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
6.20 -0.00 0.00
-0.00 6.20 0.00
0.00 0.00 5.07
Dielectric Tensor εij (total)
27.39 -0.00 0.00
-0.00 27.39 0.00
0.00 0.00 15.92
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
5.82
Polycrystalline dielectric constant εpoly
(total)
23.57
Refractive Index n
2.41
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TiMnO3 (mp-819025) 0.0178 0.000 3
VCuO3 (mp-504580) 0.1562 0.069 3
LiNbO3 (mp-1078377) 0.1070 0.021 3
TiFeO3 (mp-19417) 0.1973 0.012 3
TiZnO3 (mp-14142) 0.1429 0.028 3
Li3MnNb4O12 (mp-782651) 0.3952 0.185 4
Li3Nb4NiO12 (mp-772009) 0.3426 0.089 4
Li3Nb4FeO12 (mp-771984) 0.3567 0.030 4
Li13Nb14ZnO42 (mp-768142) 0.3555 0.008 4
LiCoOF2 (mp-849507) 0.3263 0.345 4
Sc2O3 (mp-755313) 0.4390 0.039 2
Y2O3 (mp-754759) 0.4321 0.051 2
Cr3N2 (mp-1014444) 0.4380 0.155 2
Ga2O3 (mp-1243) 0.4351 0.030 2
In2O3 (mp-22323) 0.4295 0.029 2
Li4Fe2TeWO12 (mp-768021) 0.5408 0.083 5
Li4Cr2TeWO12 (mp-775566) 0.6203 0.080 5
Li4MnV2WO12 (mp-773239) 0.6861 0.089 5
Li4Mn2TeWO12 (mp-768044) 0.6077 0.056 5
Li4V2CrTeO12 (mp-775632) 0.6741 0.104 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Mn: 3.9 eV
Pseudopotentials
VASP PAW: Ti_pv Mn_pv O
Final Energy/Atom
-8.5891 eV
Corrected Energy
-93.4663 eV
-93.4663 eV = -85.8908 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction) - 3.3617 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 171579
  • 184649
  • 60006
  • 44407
  • 247553
Submitted by
User remarks:
  • Manganese titanate
  • Ilmenite

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)