material

Ti2FeS4

ID:

mp-9942

DOI:

10.17188/1317002


Tags: Iron titanium sulfide (1/2/4) Heideite

Material Details

Final Magnetic Moment
2.209 μB

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

Magnetic Ordering
Unknown
Formation Energy / Atom
-1.504 eV

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

Energy Above Hull / Atom
0.009 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
4.08 g/cm3

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

Decomposes To
Ti7S12 + Fe + FeS
Band Gap
0.004 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
  • 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]
GaN (mp-804) <0 0 1> <0 0 1> 0.022 216.0
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.031 278.1
YAlO3 (mp-3792) <1 1 0> <1 1 0> 0.039 282.3
AlN (mp-661) <1 1 1> <1 0 0> 0.040 198.6
Au (mp-81) <1 1 0> <1 0 0> 0.043 99.3
InP (mp-20351) <1 1 0> <1 0 0> 0.055 99.3
C (mp-66) <1 1 0> <1 0 0> 0.058 178.8
SiC (mp-11714) <1 0 1> <1 0 0> 0.060 258.2
InP (mp-20351) <1 0 0> <1 1 0> 0.062 70.6
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.069 158.9
Ag (mp-124) <1 1 1> <1 0 0> 0.077 59.6
SiC (mp-7631) <0 0 1> <1 0 0> 0.085 158.9
BaTiO3 (mp-5986) <1 1 0> <1 0 -1> 0.087 192.7
GaP (mp-2490) <1 1 1> <1 0 0> 0.087 158.9
SiC (mp-11714) <0 0 1> <1 0 0> 0.088 158.9
Ag (mp-124) <1 1 0> <1 0 0> 0.091 99.3
CdS (mp-672) <1 0 1> <1 0 1> 0.094 165.3
ZrO2 (mp-2858) <0 1 1> <0 1 0> 0.095 270.9
BaTiO3 (mp-5986) <1 1 1> <1 0 -1> 0.097 115.6
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.098 298.0
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.100 139.0
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.105 141.1
Au (mp-81) <1 0 0> <1 1 0> 0.105 70.6
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.109 218.5
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.109 129.6
LaF3 (mp-905) <1 0 0> <0 1 0> 0.110 270.9
MoSe2 (mp-1634) <1 0 0> <1 0 -1> 0.111 154.2
Au (mp-81) <1 1 1> <1 0 0> 0.116 59.6
GaN (mp-804) <1 0 1> <0 0 1> 0.117 172.8
YVO4 (mp-19133) <1 1 1> <1 0 1> 0.120 165.3
BaTiO3 (mp-5986) <0 0 1> <1 0 -1> 0.123 192.7
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.130 139.0
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.132 139.0
AlN (mp-661) <0 0 1> <1 0 0> 0.137 158.9
C (mp-48) <0 0 1> <1 0 0> 0.138 139.0
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.139 139.0
YVO4 (mp-19133) <1 1 0> <0 0 1> 0.143 129.6
ZrO2 (mp-2858) <1 1 0> <1 0 1> 0.155 275.6
BaF2 (mp-1029) <1 1 1> <1 0 0> 0.166 139.0
NaCl (mp-22862) <1 0 0> <1 0 -1> 0.168 192.7
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.170 278.1
InSb (mp-20012) <1 0 0> <1 0 1> 0.173 220.4
MgF2 (mp-1249) <0 0 1> <1 0 1> 0.174 110.2
CdTe (mp-406) <1 0 0> <1 0 1> 0.175 220.4
CaF2 (mp-2741) <1 0 0> <1 0 1> 0.183 275.6
GaSe (mp-1943) <1 1 0> <1 0 0> 0.186 119.2
C (mp-48) <1 1 0> <1 0 0> 0.196 238.4
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.197 278.1
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.199 317.8
GaP (mp-2490) <1 0 0> <1 0 1> 0.203 275.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
117 32 27 0 -16 0
32 137 24 0 -10 0
27 24 136 0 5 0
0 0 0 60 0 -16
-16 -10 5 0 64 0
0 0 0 -16 0 62
Compliance Tensor Sij (10-12Pa-1)
9.7 -1.8 -1.7 0 2.3 0
-1.8 7.9 -1 0 0.8 0
-1.7 -1 7.9 0 -1.2 0
0 0 0 17.9 0 4.6
2.3 0.8 -1.2 0 16.4 0
0 0 0 4.6 0 17.3
Shear Modulus GV
58 GPa
Bulk Modulus KV
62 GPa
Shear Modulus GR
55 GPa
Bulk Modulus KR
61 GPa
Shear Modulus GVRH
56 GPa
Bulk Modulus KVRH
61 GPa
Elastic Anisotropy
0.32
Poisson's Ratio
0.15

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
256
U Values
--
Pseudopotentials
VASP PAW: S Ti_pv Fe_pv
Final Energy/Atom
-6.9495 eV
Corrected Energy
-51.3003 eV
-51.3003 eV = -48.6465 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 42563

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)