material

TiMn3O8

ID:

mp-756808


Material Details

Final Magnetic Moment
9.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-2.168 eV

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

Energy Above Hull / Atom
0.075 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
3.84 g/cm3

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

Decomposes To
MnO2 + TiO2
Band Gap
1.551 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

Electronic Structure

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GaP (mp-2490) <1 1 1> <0 0 1> 0.001 210.4
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.002 120.2
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.003 210.4
Au (mp-81) <1 0 0> <0 0 1> 0.003 330.6
Ag (mp-124) <1 1 1> <0 0 1> 0.004 30.1
Au (mp-81) <1 1 1> <0 0 1> 0.005 30.1
Cu (mp-30) <1 1 1> <0 0 1> 0.015 90.2
Ag (mp-124) <1 0 0> <0 0 1> 0.020 330.6
YVO4 (mp-19133) <0 0 1> <1 1 1> 0.023 153.1
Mg (mp-153) <0 0 1> <0 0 1> 0.023 270.5
AlN (mp-661) <0 0 1> <0 0 1> 0.033 210.4
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.036 270.5
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.037 270.5
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.055 210.4
GaN (mp-804) <1 0 1> <1 0 0> 0.062 173.4
Cu (mp-30) <1 0 0> <0 0 1> 0.063 210.4
KCl (mp-23193) <1 1 1> <0 0 1> 0.064 210.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.067 270.5
WS2 (mp-224) <0 0 1> <0 0 1> 0.068 270.5
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.092 270.5
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.092 150.2
ZnO (mp-2133) <0 0 1> <0 0 1> 0.107 120.2
BN (mp-984) <0 0 1> <0 0 1> 0.111 210.4
C (mp-48) <0 0 1> <0 0 1> 0.113 270.5
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.123 90.2
SiC (mp-7631) <0 0 1> <0 0 1> 0.126 210.4
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.129 360.6
InP (mp-20351) <1 1 0> <1 1 0> 0.133 150.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.136 210.4
Si (mp-149) <1 1 1> <0 0 1> 0.141 210.4
InP (mp-20351) <1 0 0> <1 0 0> 0.143 173.4
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.150 210.4
C (mp-66) <1 1 1> <0 0 1> 0.204 90.2
Al (mp-134) <1 1 1> <0 0 1> 0.212 360.6
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.229 90.2
BN (mp-984) <1 1 1> <1 0 1> 0.234 275.3
GaSe (mp-1943) <0 0 1> <0 0 1> 0.250 90.2
BN (mp-984) <1 1 0> <0 0 1> 0.252 270.5
C (mp-48) <1 0 0> <0 0 1> 0.269 360.6
Ga2O3 (mp-886) <0 1 0> <0 0 1> 0.280 210.4
Mg (mp-153) <1 0 1> <0 0 1> 0.293 240.4
CdWO4 (mp-19387) <0 1 0> <1 0 1> 0.298 183.5
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.298 270.5
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.318 270.5
Cu (mp-30) <1 1 0> <0 0 1> 0.319 150.3
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.332 260.1
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.339 173.4
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.360 240.4
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.386 210.4
PbS (mp-21276) <1 1 0> <1 1 0> 0.392 150.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TiMn2O6 (mp-775831) 0.0888 0.085 3
Mn3CuO8 (mp-771841) 0.0842 0.062 3
Mn3VO8 (mp-771844) 0.0591 0.113 3
Mn3CrO8 (mp-773365) 0.0732 0.057 3
Mn(CoO3)2 (mp-763057) 0.0843 0.023 3
Ti2Mn3Cr3O16 (mp-771540) 0.5225 0.084 4
Mn3Cr3(WO8)2 (mp-778921) 0.5195 0.103 4
LiV3(OF3)2 (mp-766156) 0.4887 0.082 4
Mn3Cr3(TeO8)2 (mp-772458) 0.5267 0.082 4
Mn3Cr3(SnO8)2 (mp-771095) 0.5424 0.083 4
MnO2 (mp-772598) 0.0823 0.014 2
CoO2 (mp-25476) 0.0762 0.008 2
FeO2 (mvc-13111) 0.0637 0.271 2
TiO2 (mvc-12939) 0.0816 0.153 2
MnO2 (mp-25558) 0.0655 0.020 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

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
-7.5269 eV
Corrected Energy
-100.9837 eV
-100.9837 eV = -90.3228 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction) - 5.0426 eV (MP Advanced 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)