Basic Information
Formula
Ti2FeS4
MP-ID
mp-9942
Elements
3
Sites
7
Density
4.0817
g/cm³
Volume
113.85
ų
Cell a
3.3622
Å
Cell b
5.9079
Å
Cell c
6.6416
Å
α Angle
115.93
°
β Angle
104.66
°
γ Angle
90.00
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 15.46 | 5.7314 | 15.2 | (0,0,1) |
| 16.82 | 5.2699 | 51.6 | (0,1,0) |
| 16.94 | 5.2329 | 33.7 | (0,1,-1) |
| 27.65 | 3.2263 | 25.0 | (1,0,0) |
| 27.69 | 3.2211 | 14.9 | (0,1,1) |
| 27.92 | 3.1958 | 15.7 | (0,1,-2) |
| 30.26 | 2.9538 | 19.1 | (0,2,-1) |
| 30.59 | 2.9221 | 47.1 | (1,-1,0) |
| 31.21 | 2.8657 | 1.2 | (0,0,2) |
| 34.02 | 2.6350 | 47.8 | (0,2,0) |
| 34.27 | 2.6164 | 11.0 | (0,2,-2) |
| 34.39 | 2.6078 | 24.8 | (1,1,0) |
| 34.51 | 2.5988 | 97.1 | (1,-1,1) |
| 35.57 | 2.5241 | 20.1 | (1,0,1) |
| 41.39 | 2.1813 | 10.9 | (1,2,-1) |
| 41.50 | 2.1760 | 3.1 | (1,-2,1) |
| 42.16 | 2.1436 | 3.7 | (0,1,2) |
| 42.42 | 2.1311 | 1.2 | (0,1,-3) |
| 43.82 | 2.0658 | 45.9 | (0,2,1) |
| 44.17 | 2.0504 | 100.0 | (1,1,1) |
| 44.23 | 2.0480 | 52.2 | (0,2,-3) |
| 44.37 | 2.0417 | 78.9 | (1,-1,2) |
| 46.74 | 1.9436 | 3.9 | (0,3,-1) |
| 46.88 | 1.9380 | 1.7 | (0,3,-2) |
Energy Properties
Formation Energy/atom
-1.41033
eV/atom
Energy/atom
-7.24042
eV/atom
Energy above Hull
0.0248
eV/atom
Uncorrected Energy
-6.9530
eV/atom
Volume/atom
16.26
ų
c/a Ratio
1.9754
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.0766
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.018240
μB/ų
Elastic Properties
KVRH
57.144
GPa
GVRH
56.924
GPa
Young's Modulus E
128.202
GPa
Poisson Ratio ν
0.126
Pugh Ratio K/G
1.004
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.335
Lame λ
19.195
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.571
Element Family
N/A
Solute Fraction
0.429
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.519
Family
S-rich Multi-Component
Matrix Element
S · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9942
Reference Citation
The crystal structure and related material properties of Ti2FeS4 were obtained from the Materials Project database (MP-ID: mp-9942, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Ti2FeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36221800
_cell_length_b 5.90789136
_cell_length_c 6.64157203
_cell_angle_alpha 115.93128917
_cell_angle_beta 104.66216389
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2FeS4
_chemical_formula_sum 'Ti2 Fe1 S4'
_cell_volume 113.84699030
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.74490200 0.75506200 0.48980400 1.0
Ti Ti1 1 0.25509800 0.24493800 0.51019600 1.0
Fe Fe2 1 0.00000000 0.00000000 0.00000000 1.0
S S3 1 0.11863100 0.79351000 0.23726200 1.0
S S4 1 0.88136900 0.20649000 0.76273800 1.0
S S5 1 0.62362500 0.29097400 0.24725000 1.0
S S6 1 0.37637500 0.70902600 0.75275000 1.0
