material

Mg2TiO4

ID:

mp-757031

DOI:

10.17188/1290686


Material Details

Final Magnetic Moment
0.003 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
-3.296 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
3.43 g/cm3

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

Decomposes To
Stable
Band Gap
3.389 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
P4122 [91]
Hall
P 4w 2c
Point Group
422
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 ↑ ↓

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Fe3O4 (mp-19306) <1 1 1> <1 0 1> 0.009 126.2
LiNbO3 (mp-3731) <0 0 1> <1 0 1> 0.010 189.3
ZnO (mp-2133) <1 0 1> <1 1 0> 0.011 217.9
Fe3O4 (mp-19306) <1 0 0> <1 1 0> 0.014 72.6
TiO2 (mp-390) <0 0 1> <1 1 0> 0.015 72.6
Fe3O4 (mp-19306) <1 1 0> <1 0 0> 0.016 102.7
NaCl (mp-22862) <1 0 0> <1 1 0> 0.017 290.6
MgO (mp-1265) <1 1 0> <1 0 0> 0.019 51.4
MgO (mp-1265) <1 1 1> <1 0 1> 0.024 63.1
KCl (mp-23193) <1 0 0> <0 0 1> 0.030 329.6
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.035 145.3
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.035 205.5
LiTaO3 (mp-3666) <0 0 1> <1 0 1> 0.038 189.3
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.044 252.3
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.045 145.3
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.050 308.2
CdWO4 (mp-19387) <1 0 0> <1 0 1> 0.054 63.1
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.054 290.6
PbS (mp-21276) <1 1 0> <1 0 0> 0.056 51.4
MgO (mp-1265) <1 0 0> <0 0 1> 0.063 36.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.069 293.0
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.073 217.9
Al (mp-134) <1 0 0> <1 1 0> 0.073 145.3
Al (mp-134) <1 1 0> <1 0 0> 0.074 205.5
SiC (mp-11714) <0 0 1> <0 0 1> 0.075 293.0
Ni (mp-23) <1 0 0> <1 0 0> 0.077 256.8
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.085 256.4
Te2W (mp-22693) <0 1 0> <1 1 1> 0.088 162.7
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.098 154.1
WSe2 (mp-1821) <0 0 1> <1 0 1> 0.101 126.2
MoSe2 (mp-1634) <0 0 1> <1 0 1> 0.102 126.2
C (mp-48) <0 0 1> <0 0 1> 0.109 256.4
C (mp-48) <1 1 0> <0 0 1> 0.111 329.6
AlN (mp-661) <0 0 1> <0 0 1> 0.115 293.0
ZrO2 (mp-2858) <0 1 1> <1 0 1> 0.118 315.4
PbS (mp-21276) <1 0 0> <0 0 1> 0.143 36.6
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.155 205.5
Ni (mp-23) <1 1 0> <1 0 0> 0.166 51.4
GaN (mp-804) <1 0 0> <0 0 1> 0.219 183.1
C (mp-48) <1 0 1> <0 0 1> 0.228 219.7
Mg (mp-153) <1 0 0> <0 0 1> 0.229 183.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.233 183.1
BN (mp-984) <0 0 1> <0 0 1> 0.239 109.9
ZnO (mp-2133) <0 0 1> <0 0 1> 0.240 329.6
CdS (mp-672) <0 0 1> <0 0 1> 0.247 183.1
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.250 109.9
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.253 329.6
Te2W (mp-22693) <0 1 1> <1 1 0> 0.254 290.6
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.256 154.1
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.260 109.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
259 66 116 0 0 0
66 259 116 0 0 0
116 116 205 0 0 0
0 0 0 99 0 0
0 0 0 0 99 0
0 0 0 0 0 45
Compliance Tensor Sij (10-12Pa-1)
5.2 0 -2.9 0 0 0
0 5.2 -2.9 0 0 0
-2.9 -2.9 8.2 0 0 0
0 0 0 10.1 0 0
0 0 0 0 10.1 0
0 0 0 0 0 22.2
Shear Modulus GV
77 GPa
Bulk Modulus KV
147 GPa
Shear Modulus GR
67 GPa
Bulk Modulus KR
147 GPa
Shear Modulus GVRH
72 GPa
Bulk Modulus KVRH
147 GPa
Elastic Anisotropy
0.76
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiFeCoO4 (mp-761785) 0.1801 0.080 4
Li2Ti3FeO8 (mp-770018) 0.1941 0.078 4
LiCrSnO4 (mp-774243) 0.1620 0.089 4
Li2Cr3FeO8 (mp-775079) 0.1850 0.057 4
Li2FeCo3O8 (mp-775721) 0.1917 0.075 4
Sn3N4 (mp-16031) 0.4201 0.000 2
Cr3N4 (mp-1014358) 0.3868 0.059 2
In3S4 (mp-556597) 0.4149 0.048 2
Fe3O4 (mp-650112) 0.3926 0.041 2
Co3O4 (mp-18748) 0.4083 0.000 2
Ca2SnS4 (mp-866943) 0.1803 0.101 3
TiZn2O4 (mp-542737) 0.1377 0.030 3
TiMn2O4 (mp-554528) 0.1405 0.006 3
Li4Mn5O12 (mp-691115) 0.1899 0.000 3
Li2MnF4 (mp-778026) 0.1894 0.019 3
Li4Fe3Co3(SbO8)2 (mp-762171) 0.3108 0.026 5
Li4Mn2Fe3Co3O16 (mp-761441) 0.2597 0.081 5
Li4Mn2Cr3Co3O16 (mp-763115) 0.2602 0.065 5
Li4Mn2Cr3Fe3O16 (mp-767201) 0.2770 0.067 5
Li4Fe3Ni3(TeO8)2 (mp-773382) 0.3097 0.009 5
Li3MnFeCo(PO4)3 (mp-764707) 0.4604 0.017 6
Li3MnFeCo(PO4)3 (mp-764867) 0.4493 0.015 6
Li3MnFeCo(PO4)3 (mp-764804) 0.4599 0.012 6
Li3MnFeCo(PO4)3 (mp-764969) 0.4619 0.062 6
Li3MnFeCo(PO4)3 (mp-764869) 0.4610 0.015 6
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: Mg_pv Ti_pv O
Final Energy/Atom
-7.3015 eV
Corrected Energy
-215.6775 eV
-215.6775 eV = -204.4408 eV (uncorrected energy) - 11.2366 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)