material

TiFe
ID:

mp-305
DOI:

10.17188/1204904

Tags: Iron titanium (1/1) High pressure experimental phase Titanium iron (1/1) Titanium iron hydrogen (1/1/0.06)

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
NM
Formation Energy / Atom
-0.421 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
6.64 g/cm3

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

Decomposes To
Stable
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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 96139 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]
Cu (mp-30) <1 1 0> <1 1 0> 0.000 37.0
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.005 196.4
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.006 226.8
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.006 113.4
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.007 196.4
Au (mp-81) <1 1 0> <1 1 0> 0.007 24.7
Au (mp-81) <1 0 0> <1 0 0> 0.008 17.4
LaF3 (mp-905) <0 0 1> <1 1 1> 0.009 45.3
SiC (mp-11714) <1 0 1> <1 1 1> 0.012 226.7
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.020 157.0
SiC (mp-11714) <1 1 0> <1 0 0> 0.024 270.5
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.027 111.0
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.030 78.5
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.030 253.0
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.034 234.4
Te2W (mp-22693) <1 1 0> <1 1 0> 0.039 111.0
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.040 15.1
Al (mp-134) <1 1 1> <1 1 1> 0.041 196.4
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.045 253.0
GaTe (mp-542812) <1 0 1> <1 1 0> 0.050 98.7
Te2W (mp-22693) <1 1 1> <1 1 1> 0.050 226.7
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.051 60.4
CdTe (mp-406) <1 0 0> <1 0 0> 0.053 43.6
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.055 111.0
GaTe (mp-542812) <1 0 0> <1 1 0> 0.056 135.7
Ag (mp-124) <1 1 0> <1 1 0> 0.057 24.7
ZnO (mp-2133) <1 1 0> <1 1 0> 0.059 271.4
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.061 43.6
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.061 218.1
Ag (mp-124) <1 0 0> <1 0 0> 0.062 17.4
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.065 183.2
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.069 197.4
InSb (mp-20012) <1 0 0> <1 0 0> 0.073 43.6
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.075 160.4
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.076 74.0
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.085 209.8
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.098 113.4
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.101 43.6
CdS (mp-672) <1 0 0> <1 1 0> 0.102 86.4
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.106 105.8
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.106 305.4
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.108 305.4
CsI (mp-614603) <1 1 1> <1 1 1> 0.114 105.8
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.115 271.4
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.117 226.8
TePb (mp-19717) <1 0 0> <1 0 0> 0.132 43.6
PbSe (mp-2201) <1 1 0> <1 1 0> 0.139 111.0
Cu (mp-30) <1 0 0> <1 1 1> 0.144 105.8
NaCl (mp-22862) <1 1 0> <1 1 0> 0.145 135.7
SiC (mp-11714) <1 0 0> <1 0 0> 0.146 218.1
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
386 98 98 0 0 0
98 386 98 0 0 0
98 98 386 0 0 0
0 0 0 74 0 0
0 0 0 0 74 0
0 0 0 0 0 74
Compliance Tensor Sij (10-12Pa-1)
2.9 -0.6 -0.6 0 0 0
-0.6 2.9 -0.6 0 0 0
-0.6 -0.6 2.9 0 0 0
0 0 0 13.5 0 0
0 0 0 0 13.5 0
0 0 0 0 0 13.5
Shear Modulus GV
102 GPa
Bulk Modulus KV
194 GPa
Shear Modulus GR
92 GPa
Bulk Modulus KR
194 GPa
Shear Modulus GVRH
97 GPa
Bulk Modulus KVRH
194 GPa
Elastic Anisotropy
0.55
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Be2ReCl (mp-631496) 0.0000 1.862 3
GaAs2W (mp-631565) 0.0000 0.890 3
HfGeB2 (mp-631549) 0.0000 2.044 3
PrCdAu2 (mp-867176) 0.0000 0.000 3
LiLa2Ru (mp-867905) 0.0000 0.078 3
TiFeCoSb (mp-998973) 0.0000 0.186 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
MnFeCoGe (mp-1018024) 0.0000 0.344 4
VFeCoSi (mp-1066609) 0.0000 0.002 4
VFeCoSb (mp-1066862) 0.0000 0.164 4
ZrPt (mp-11554) 0.0000 0.180 2
NaH (mp-1009220) 0.0000 0.157 2
LiTl (mp-934) 0.0000 0.000 2
AlOs (mp-875) 0.0000 0.021 2
TlI (mp-23197) 0.0000 0.052 2
Xe (mp-979285) 0.0000 0.002 1
Cu (mp-998890) 0.0000 0.037 1
Kr (mp-974400) 0.0000 0.002 1
H2 (mp-632250) 0.0000 0.000 1
Ge (mp-998883) 0.0000 0.340 1
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: Ti_pv Fe_pv
Final Energy/Atom
-8.6033 eV
Corrected Energy
-17.2066 eV
-17.2066 eV = -17.2066 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 103661
  • 633946
  • 633950
  • 103660
  • 189112
  • 96139
  • 189113
  • 190972
  • 633925
  • 100533
  • 633930
  • 189111
  • 150938
  • 633937
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User remarks:
  • Iron titanium (1/1)

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)