material

TiFe2

ID:

mp-2454

DOI:

10.17188/1200137


Tags: High pressure experimental phase Iron titanium (2/1) Titanium iron (1/2)

Material Details

Final Magnetic Moment
10.871 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
-0.286 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
6.88 g/cm3

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

Decomposes To
Stable
Band Gap
0.003 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal
We have not yet calculated a detailed bandstructure for this material

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]
AlN (mp-661) <0 0 1> <0 0 1> 0.002 59.4
ZnO (mp-2133) <0 0 1> <0 0 1> 0.002 178.3
GaP (mp-2490) <1 1 0> <1 1 0> 0.011 128.7
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.017 128.7
Ni (mp-23) <1 1 1> <0 0 1> 0.034 257.6
Ag (mp-124) <1 0 0> <0 0 1> 0.037 138.7
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.041 257.5
YAlO3 (mp-3792) <1 0 1> <1 0 1> 0.042 294.8
Au (mp-81) <1 0 0> <0 0 1> 0.046 138.7
GaTe (mp-542812) <1 0 0> <0 0 1> 0.047 178.3
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.049 185.8
GaSe (mp-1943) <0 0 1> <0 0 1> 0.053 237.8
C (mp-48) <1 0 0> <1 1 0> 0.057 193.1
LiF (mp-1138) <1 1 1> <0 0 1> 0.059 257.6
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.060 19.8
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.080 158.5
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.087 128.7
LiGaO2 (mp-5854) <1 0 1> <1 1 1> 0.099 134.7
Mg (mp-153) <1 0 1> <1 0 1> 0.102 168.5
Al (mp-134) <1 1 1> <0 0 1> 0.114 257.6
CeO2 (mp-20194) <1 0 0> <1 1 1> 0.136 269.4
LaF3 (mp-905) <1 1 0> <0 0 1> 0.140 277.4
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.144 128.7
BN (mp-984) <1 0 0> <1 1 0> 0.147 193.1
BN (mp-984) <0 0 1> <0 0 1> 0.151 138.7
SiC (mp-11714) <1 1 0> <1 1 0> 0.151 321.9
Ga2O3 (mp-886) <0 1 0> <1 0 1> 0.155 210.6
Si (mp-149) <1 1 0> <1 1 0> 0.155 128.7
Mg (mp-153) <1 1 1> <1 1 1> 0.160 269.4
AlN (mp-661) <1 1 0> <1 1 0> 0.164 321.9
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.164 128.7
Au (mp-81) <1 1 0> <0 0 1> 0.166 99.1
WSe2 (mp-1821) <1 0 1> <1 1 0> 0.178 257.5
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.178 317.0
LaF3 (mp-905) <0 0 1> <0 0 1> 0.188 138.7
LiF (mp-1138) <1 0 0> <1 1 1> 0.190 67.4
C (mp-48) <1 1 1> <0 0 1> 0.191 237.8
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.196 257.6
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.197 257.6
MoSe2 (mp-1634) <1 0 1> <1 1 0> 0.204 257.5
Mg (mp-153) <1 1 0> <1 1 0> 0.207 257.5
Mg (mp-153) <1 0 0> <1 0 0> 0.207 148.7
GaN (mp-804) <0 0 1> <0 0 1> 0.213 79.3
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.216 185.8
C (mp-48) <0 0 1> <0 0 1> 0.217 257.6
Ag (mp-124) <1 1 0> <0 0 1> 0.228 99.1
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.231 260.2
CdS (mp-672) <1 0 1> <0 0 1> 0.232 257.6
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.241 260.2
CsI (mp-614603) <1 1 0> <1 1 0> 0.245 257.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
259 94 79 0 0 -0
94 259 79 0 0 -0
79 79 300 0 0 -0
0 0 0 65 -0 0
0 0 0 -0 65 0
-0 -0 -0 0 0 82
Compliance Tensor Sij (10-12Pa-1)
4.6 -1.4 -0.8 0 0 0
-1.4 4.6 -0.8 0 0 0
-0.8 -0.8 3.8 0 0 0
0 0 0 15.3 0 0
0 0 0 0 15.3 0
0 0 0 0 0 12.1
Shear Modulus GV
80 GPa
Bulk Modulus KV
147 GPa
Shear Modulus GR
78 GPa
Bulk Modulus KR
147 GPa
Shear Modulus GVRH
79 GPa
Bulk Modulus KVRH
147 GPa
Elastic Anisotropy
0.17
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NdMgNi4 (mp-11194) 0.1281 0.000 3
Zr2Fe3Ge (mp-21040) 0.1094 0.000 3
TbCu4Ag (mp-1072264) 0.1314 0.000 3
Zr2Fe3Si (mp-16336) 0.0712 0.000 3
NdCdNi4 (mp-1077379) 0.1313 0.000 3
HfFe2 (mp-956096) 0.0260 0.015 2
NbFe2 (mp-568901) 0.0422 0.003 2
YRe2 (mp-570923) 0.0411 0.000 2
BaNa2 (mp-11820) 0.0297 0.000 2
Be2Fe (mp-2225) 0.0402 0.000 2
Co (mp-1072089) 0.1366 0.207 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
-8.5579 eV
Corrected Energy
-102.6947 eV
-102.6947 eV = -102.6947 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 633956
  • 155674
  • 633951
  • 633945
  • 633926
  • 658417
  • 657043
  • 107646
  • 633948
  • 633927
  • 633934
  • 633929
  • 633931
  • 633944
Submitted by
User remarks:
  • High pressure experimental phase
  • Iron titanium (2/1)

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)