material

MgTiO3

ID:

mp-3771

DOI:

10.17188/1207400


Tags: Geikielite High pressure experimental phase Magnesium titanate Magnesium titanium oxide

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
Non-magnetic
Formation Energy / Atom
-3.384 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
3.78 g/cm3

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

Decomposes To
Stable
Band Gap
3.529 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

Band Structure

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

sign indicates spin ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. 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]
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.002 157.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.002 157.9
GaP (mp-2490) <1 1 1> <0 0 1> 0.003 157.9
Au (mp-81) <1 1 1> <0 0 1> 0.004 90.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.004 157.9
Ag (mp-124) <1 1 1> <0 0 1> 0.006 90.2
BN (mp-984) <0 0 1> <0 0 1> 0.009 203.0
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.013 215.0
Cu (mp-30) <1 1 1> <0 0 1> 0.014 22.6
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.020 286.7
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.022 203.0
Mg (mp-153) <0 0 1> <0 0 1> 0.022 270.6
PbSe (mp-2201) <1 1 1> <0 0 1> 0.040 67.7
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.050 67.7
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.050 67.7
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.054 143.3
Te2W (mp-22693) <0 1 0> <1 0 0> 0.062 215.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.071 270.6
WS2 (mp-224) <0 0 1> <0 0 1> 0.072 270.6
GaSb (mp-1156) <1 1 1> <0 0 1> 0.072 67.7
Ag (mp-124) <1 0 0> <0 0 1> 0.072 360.9
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.073 124.1
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.081 293.2
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.082 67.7
CdSe (mp-2691) <1 1 1> <0 0 1> 0.104 67.7
SiC (mp-11714) <1 1 0> <0 0 1> 0.105 270.6
C (mp-48) <0 0 1> <0 0 1> 0.123 67.7
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.124 338.3
Si (mp-149) <1 1 0> <0 0 1> 0.124 338.3
Fe2O3 (mp-24972) <1 0 1> <1 0 1> 0.126 75.1
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.134 22.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.136 67.7
Au (mp-81) <1 0 0> <0 0 1> 0.149 360.9
LiF (mp-1138) <1 0 0> <1 0 0> 0.157 286.7
SiC (mp-11714) <1 0 0> <1 0 0> 0.159 286.7
Fe2O3 (mp-24972) <1 1 1> <1 1 1> 0.159 126.2
AlN (mp-661) <1 1 1> <1 1 1> 0.168 252.3
CdS (mp-672) <1 0 1> <1 0 1> 0.169 225.4
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.174 71.7
Fe2O3 (mp-24972) <1 1 0> <1 1 0> 0.174 124.1
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.180 338.3
Si (mp-149) <1 1 1> <0 0 1> 0.180 157.9
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.183 215.0
Cu (mp-30) <1 0 0> <1 0 1> 0.186 225.4
GdScO3 (mp-5690) <1 0 1> <1 0 1> 0.186 225.4
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.191 157.9
BN (mp-984) <1 1 0> <0 0 1> 0.197 67.7
KP(HO2)2 (mp-23959) <0 1 1> <1 0 0> 0.204 215.0
Mg (mp-153) <1 0 1> <0 0 1> 0.217 315.7
AlN (mp-661) <1 0 1> <1 0 1> 0.235 300.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
313 133 83 15 5 0
133 313 83 -15 -5 0
83 83 257 0 -0 0
15 -15 0 74 0 -5
5 -5 -0 0 74 15
0 0 0 -5 15 90
Compliance Tensor Sij (10-12Pa-1)
4.2 -1.6 -0.8 -1.2 -0.4 0
-1.6 4.2 -0.8 1.2 0.4 0
-0.8 -0.8 4.4 0 0 0
-1.2 1.2 0 14.1 0 0.8
-0.4 0.4 0 0 14.1 -2.3
0 0 0 0.8 -2.3 11.6
Shear Modulus GV
86 GPa
Bulk Modulus KV
164 GPa
Shear Modulus GR
82 GPa
Bulk Modulus KR
161 GPa
Shear Modulus GVRH
84 GPa
Bulk Modulus KVRH
163 GPa
Elastic Anisotropy
0.30
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mg2FeWO6 (mvc-5956) 0.3390 0.002 4
Mg2TiWO6 (mvc-5939) 0.3026 0.062 4
Li13Nb14ZnO42 (mp-768142) 0.3418 0.012 4
Li3Nb4FeO12 (mp-771984) 0.3089 0.041 4
Li3Nb4NiO12 (mp-772009) 0.2534 0.090 4
Sc2O3 (mp-755313) 0.1753 0.039 2
In2S3 (mp-22375) 0.1798 0.030 2
Ca3N2 (mp-1047) 0.1921 0.014 2
Fe2O3 (mp-24972) 0.1826 0.000 2
Ga2O3 (mp-1243) 0.1599 0.029 2
TiMnO3 (mp-19082) 0.1228 0.000 3
TiFeO3 (mp-19417) 0.0950 0.000 3
TiCoO3 (mp-19424) 0.0355 0.000 3
CoSnO3 (mp-761574) 0.1278 0.036 3
LiMnF3 (mp-764337) 0.1163 0.037 3
Li4MnV2WO12 (mp-773239) 0.6215 0.091 5
Li4Fe2TeWO12 (mp-768021) 0.5847 0.075 5
Li4VFe(TeO6)2 (mp-761819) 0.6792 0.056 5
Li4NbTe2WO12 (mp-763988) 0.6024 0.073 5
Li4V2CrTeO12 (mp-775632) 0.6464 0.103 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
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: O Mg_pv Ti_pv
Final Energy/Atom
-7.8242 eV
Corrected Energy
-82.4557 eV
-82.4557 eV = -78.2420 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 5314
  • 291380
  • 55285
  • 169658
  • 169660
  • 169655
  • 169646
  • 169649
  • 169657
  • 169644
  • 164766
  • 169653
  • 169643
  • 169659
  • 171793
  • 169648
  • 169652
  • 171792
  • 169656
  • 171791
  • 169642
  • 171794
  • 169661
  • 169651
  • 169645
  • 169654
  • 156217
  • 169650
  • 65794
  • 169647
Submitted by
User remarks:
  • High pressure experimental phase
  • Magnesium titanium oxide

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)