material

Ti2FeSe4

ID:

mp-5090

DOI:

10.17188/1262801


Tags: High pressure experimental phase Iron titanium selenide (1/2/4)

Material Details

Final Magnetic Moment
2.318 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
-0.895 eV

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

Energy Above Hull / Atom
0.059 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
5.79 g/cm3

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

Decomposes To
TiSe2 + Fe
Band Gap
0.001 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic
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]
Au (mp-81) <1 0 0> <1 1 0> 0.003 156.9
C (mp-66) <1 0 0> <1 0 0> 0.003 89.4
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.004 111.7
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.011 111.7
AlN (mp-661) <1 0 0> <1 0 0> 0.013 156.4
Y3Fe5O12 (mp-19648) <1 0 0> <1 1 0> 0.013 156.9
BaF2 (mp-1029) <1 0 0> <1 1 0> 0.019 78.4
Ag (mp-124) <1 0 0> <1 1 0> 0.023 156.9
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.024 201.1
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.028 201.1
SrTiO3 (mp-4651) <1 1 0> <1 1 0> 0.029 313.8
InP (mp-20351) <1 0 0> <1 0 -1> 0.031 214.1
DyScO3 (mp-31120) <1 1 0> <1 1 0> 0.041 313.8
C (mp-48) <0 0 1> <1 0 0> 0.048 201.1
ZnO (mp-2133) <0 0 1> <1 0 0> 0.049 178.7
C (mp-66) <1 1 0> <1 0 0> 0.058 89.4
PbSe (mp-2201) <1 0 0> <1 1 0> 0.058 78.4
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.059 150.4
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.060 290.5
PbS (mp-21276) <1 0 0> <1 0 -1> 0.062 214.1
SrTiO3 (mp-4651) <0 0 1> <1 1 0> 0.064 156.9
SiC (mp-8062) <1 1 1> <1 0 0> 0.071 67.0
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.072 357.5
TbScO3 (mp-31119) <1 1 0> <1 1 0> 0.079 313.8
SiC (mp-7631) <0 0 1> <1 0 0> 0.080 67.0
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.083 134.1
InP (mp-20351) <1 1 0> <1 0 -1> 0.084 299.8
SiC (mp-11714) <0 0 1> <1 0 0> 0.084 67.0
Te2W (mp-22693) <1 0 0> <1 0 0> 0.085 290.5
GaSb (mp-1156) <1 0 0> <1 1 0> 0.085 78.4
ZnO (mp-2133) <1 1 1> <1 0 0> 0.087 223.4
Mg (mp-153) <0 0 1> <1 0 0> 0.089 156.4
YAlO3 (mp-3792) <1 0 1> <1 0 -1> 0.090 342.6
AlN (mp-661) <0 0 1> <1 0 0> 0.102 67.0
LiGaO2 (mp-5854) <0 1 0> <1 0 -1> 0.103 299.8
CsI (mp-614603) <1 0 0> <1 1 0> 0.109 313.8
CdSe (mp-2691) <1 0 0> <1 1 0> 0.111 78.4
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.131 337.9
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.131 201.1
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.134 156.4
WS2 (mp-224) <0 0 1> <1 0 0> 0.135 156.4
InSb (mp-20012) <1 1 0> <1 0 0> 0.142 312.8
YVO4 (mp-19133) <0 0 1> <1 0 -1> 0.144 257.0
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.145 309.2
PbSe (mp-2201) <1 1 0> <1 0 0> 0.145 111.7
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.147 156.4
CdTe (mp-406) <1 1 0> <1 0 0> 0.148 312.8
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.149 337.9
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.164 178.7
Te2W (mp-22693) <1 0 1> <1 0 0> 0.164 201.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
103 43 38 0 -9 0
43 108 27 0 -10 0
38 27 103 0 5 0
0 0 0 44 0 -13
-9 -10 5 0 52 0
0 0 0 -13 0 51
Compliance Tensor Sij (10-12Pa-1)
13 -4 -3.9 0 1.9 0
-4 11.4 -1.5 0 1.6 0
-3.9 -1.5 11.6 0 -2.2 0
0 0 0 24.6 0 6.1
1.9 1.6 -2.2 0 20.1 0
0 0 0 6.1 0 21
Shear Modulus GV
43 GPa
Bulk Modulus KV
59 GPa
Shear Modulus GR
40 GPa
Bulk Modulus KR
58 GPa
Shear Modulus GVRH
41 GPa
Bulk Modulus KVRH
59 GPa
Elastic Anisotropy
0.46
Poisson's Ratio
0.21

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li3Mn3SiO8 (mp-761765) 0.5599 0.088 4
Li6Mn5CoO12 (mp-868326) 0.5598 0.051 4
Li4Mn5(FeO6)2 (mp-762805) 0.5764 0.050 4
Li6V2O5F2 (mp-764951) 0.5292 0.093 4
Li6V2O5F2 (mp-765257) 0.5450 0.108 4
Cr7Se8 (mp-696673) 0.5584 0.056 2
V3Te4 (mp-1028) 0.5361 0.000 2
Cr3Se4 (mp-27840) 0.2930 0.000 2
Cr3S4 (mp-964) 0.3469 0.019 2
Cr3S4 (mp-849071) 0.2710 0.000 2
Ti2NiSe4 (mp-1025281) 0.1403 0.021 3
Ti2NiS4 (mp-1025263) 0.1672 0.000 3
Ti2VS4 (mp-1025368) 0.1410 0.000 3
Ti2CoSe4 (mp-1025347) 0.1212 0.051 3
Ti2CoS4 (mp-1025269) 0.1500 0.004 3
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 Se
Final Energy/Atom
-6.3543 eV
Corrected Energy
-44.4802 eV
-44.4802 eV = -44.4802 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 633504
  • 633505
  • 633506
Submitted by
User remarks:
  • High pressure experimental phase
  • Iron titanium selenide (1/2/4)

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)