Basic Information
Formula
Ti2CoS4
MP-ID
mp-1025269
Elements
3
Sites
7
Density
4.0969
g/cm³
Volume
114.68
ų
Cell a
6.6111
Å
Cell b
6.6111
Å
Cell c
5.9244
Å
α Angle
63.28
°
β Angle
63.28
°
γ Angle
30.03
°
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 |
|---|---|---|---|
| 15.68 | 5.6515 | 14.2 | (1,1,0) |
| 16.88 | 5.2511 | 55.1 | (1,1,1) |
| 16.91 | 5.2434 | 36.3 | (0,0,1) |
| 27.21 | 3.2779 | 29.1 | (1,0,0) |
| 28.04 | 3.1818 | 14.7 | (2,2,1) |
| 28.09 | 3.1767 | 15.9 | (1,1,-1) |
| 30.14 | 2.9652 | 48.5 | (1,0,1) |
| 30.17 | 2.9622 | 22.9 | (1,1,2) |
| 31.66 | 2.8258 | 1.5 | (2,2,0) |
| 34.13 | 2.6267 | 26.7 | (2,1,1) |
| 34.15 | 2.6256 | 45.8 | (2,2,2) |
| 34.16 | 2.6248 | 92.0 | (1,0,-1) |
| 34.20 | 2.6217 | 13.4 | (0,0,2) |
| 35.42 | 2.5344 | 21.5 | (2,1,0) |
| 41.06 | 2.1983 | 12.8 | (2,1,2) |
| 41.08 | 2.1972 | 3.8 | (1,0,2) |
| 42.79 | 2.1133 | 4.6 | (3,3,1) |
| 42.84 | 2.1108 | 1.6 | (2,2,-1) |
| 44.26 | 2.0465 | 100.0 | (3,2,1) |
| 44.26 | 2.0465 | 44.5 | (3,3,2) |
| 44.30 | 2.0447 | 86.0 | (2,1,-1) |
| 44.34 | 2.0428 | 49.0 | (1,1,-2) |
| 46.68 | 1.9459 | 4.8 | (2,2,3) |
| 46.71 | 1.9447 | 1.8 | (1,1,3) |
Energy Properties
Formation Energy/atom
-1.41497
eV/atom
Energy/atom
-7.05411
eV/atom
Energy above Hull
0.0163
eV/atom
Uncorrected Energy
-11.4985
eV/atom
Volume/atom
16.38
ų
c/a Ratio
0.8961
Electronic Properties
Metallic
Non-metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025269
Reference Citation
The crystal structure and related material properties of Ti2CoS4 were obtained from the Materials Project database (MP-ID: mp-1025269, 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_Ti2CoS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61111806
_cell_length_b 6.61111806
_cell_length_c 5.92437754
_cell_angle_alpha 63.28255150
_cell_angle_beta 63.28255150
_cell_angle_gamma 30.02574026
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2CoS4
_chemical_formula_sum 'Ti2 Co1 S4'
_cell_volume 114.67599693
_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 0.74566680 0.74566680 0.26560290 1.0
Ti Ti1 1 0.25433320 0.25433320 0.73439710 1.0
Co Co2 1 0.00000000 0.00000000 0.00000000 1.0
S S3 1 0.88056526 0.88056526 0.44884803 1.0
S S4 1 0.11943474 0.11943474 0.55115197 1.0
S S5 1 0.62537974 0.62537974 0.03889407 1.0
S S6 1 0.37462026 0.37462026 0.96110593 1.0
