material

TiFeO4

ID:

mp-754900


Material Details

Final Magnetic Moment
4.008 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
-2.462 eV

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

Energy Above Hull / Atom
0.087 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
3.98 g/cm3

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

Decomposes To
TiO2 + Fe2O3 + O2
Band Gap
0.000 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
I4m2 [119]
Hall
I 4 2
Point Group
42m
Crystal System
tetragonal

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]
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.000 131.9
AlN (mp-661) <0 0 1> <0 0 1> 0.002 161.2
GaAs (mp-2534) <1 0 0> <0 0 1> 0.006 131.9
GaSe (mp-1943) <1 0 1> <1 0 1> 0.006 275.9
Cu (mp-30) <1 0 0> <0 0 1> 0.012 117.2
LaAlO3 (mp-2920) <1 0 0> <1 1 1> 0.012 215.1
Fe2O3 (mp-24972) <0 0 1> <1 0 1> 0.023 275.9
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.025 73.3
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.027 278.4
LiTaO3 (mp-3666) <1 1 1> <1 0 0> 0.032 256.1
C (mp-48) <1 1 1> <0 0 1> 0.034 337.0
Ge (mp-32) <1 0 0> <0 0 1> 0.036 131.9
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.037 155.2
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.045 146.5
MgF2 (mp-1249) <1 1 1> <1 1 1> 0.046 268.9
YVO4 (mp-19133) <1 1 0> <1 0 1> 0.046 197.0
YVO4 (mp-19133) <1 0 1> <1 1 0> 0.048 207.0
Te2W (mp-22693) <1 0 0> <1 0 0> 0.050 292.7
GaSe (mp-1943) <1 0 0> <0 0 1> 0.060 205.1
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.065 155.2
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.070 307.7
Al (mp-134) <1 0 0> <0 0 1> 0.073 131.9
BN (mp-984) <0 0 1> <1 1 0> 0.078 103.5
MgO (mp-1265) <1 0 0> <0 0 1> 0.080 73.3
TiO2 (mp-390) <0 0 1> <0 0 1> 0.087 14.7
LiF (mp-1138) <1 0 0> <0 0 1> 0.090 131.9
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.094 155.2
DyScO3 (mp-31120) <0 1 0> <1 1 1> 0.096 215.1
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.098 109.8
TiO2 (mp-390) <1 0 1> <1 0 1> 0.103 39.4
Ag (mp-124) <1 1 0> <1 1 1> 0.103 268.9
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.106 131.9
TiO2 (mp-390) <1 1 1> <1 1 1> 0.108 53.8
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.124 310.4
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.130 197.0
TiO2 (mp-390) <1 1 0> <1 1 0> 0.131 51.7
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.135 197.0
TiO2 (mp-390) <1 0 0> <1 0 0> 0.138 36.6
Au (mp-81) <1 1 0> <1 1 1> 0.139 268.9
Cu (mp-30) <1 1 1> <1 0 1> 0.139 275.9
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.140 131.9
C (mp-66) <1 1 0> <1 0 1> 0.141 236.5
SiC (mp-7631) <1 1 1> <0 0 1> 0.149 249.1
SiC (mp-11714) <1 0 0> <1 0 1> 0.151 157.6
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.152 256.1
SiC (mp-11714) <1 1 0> <1 0 1> 0.164 275.9
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.166 155.2
LaAlO3 (mp-2920) <1 1 1> <1 0 0> 0.166 256.1
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.168 51.7
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.169 155.2
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
NbCrO4 (mp-771686) 0.0756 0.060 3
TiNbO4 (mp-755302) 0.0126 0.042 3
TiVO4 (mp-780818) 0.0962 0.095 3
CrSbO4 (mp-774153) 0.0620 0.067 3
MnSbO4 (mp-774143) 0.0767 0.052 3
LiFe5(OF2)4 (mp-782691) 0.4077 0.067 4
CaNiWO6 (mvc-14986) 0.5483 0.286 4
Ti2Mn3Cr3O16 (mp-771540) 0.5436 0.075 4
LiV(OF)2 (mp-764229) 0.5161 0.027 4
AlV(WO4)2 (mvc-704) 0.5536 0.021 4
FeO2 (mp-715178) 0.0853 0.144 2
IrO2 (mp-1014261) 0.0730 0.258 2
TiO2 (mp-390) 0.1175 0.006 2
CeSe2 (mp-1080295) 0.0686 0.120 2
TiO2 (mp-34688) 0.1142 0.015 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
Fe: 5.3 eV
Pseudopotentials
VASP PAW: Ti_pv Fe_pv O
Final Energy/Atom
-7.5506 eV
Corrected Energy
-50.8459 eV
-50.8459 eV = -45.3037 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction) - 2.7330 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)