Ti7S12
Traditional Materials TRAMP-ID: mp-673657 · Space group: P-1 (#2)
Basic Information
Formula
Ti7S12
MP-ID
mp-673657
Elements
2
Sites
38
Density
3.3906
g/cm³
Volume
705.10
ų
Cell a
6.8500
Å
Cell b
9.0416
Å
Cell c
11.7631
Å
α Angle
99.52
°
β Angle
89.85
°
γ Angle
100.96
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
aP
Stability
Yes
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 |
|---|---|---|---|
| 11.60 | 7.6278 | 5.1 | (0,1,-1) |
| 13.17 | 6.7220 | 1.1 | (1,0,0) |
| 13.66 | 6.4813 | 6.0 | (0,1,1) |
| 15.00 | 5.9081 | 3.4 | (1,-1,0) |
| 15.04 | 5.8922 | 3.3 | (1,0,-1) |
| 15.28 | 5.7981 | 100.0 | (0,0,2) |
| 15.43 | 5.7418 | 3.1 | (1,0,1) |
| 18.12 | 4.8951 | 1.2 | (1,1,0) |
| 18.84 | 4.7090 | 1.1 | (1,1,-1) |
| 20.30 | 4.3753 | 2.0 | (0,2,0) |
| 20.51 | 4.3313 | 2.1 | (1,-1,2) |
| 22.29 | 3.9883 | 1.5 | (1,-2,1) |
| 22.40 | 3.9689 | 1.2 | (1,-1,-2) |
| 23.55 | 3.7780 | 1.9 | (0,1,-3) |
| 26.73 | 3.3349 | 1.3 | (0,1,3) |
| 26.95 | 3.3085 | 1.1 | (1,0,3) |
| 30.57 | 2.9243 | 4.7 | (2,-2,1) |
| 30.61 | 2.9202 | 4.8 | (2,1,-1) |
| 30.65 | 2.9169 | 4.9 | (0,3,0) |
| 30.84 | 2.8990 | 1.4 | (0,0,4) |
| 31.88 | 2.8067 | 6.0 | (2,1,1) |
| 31.91 | 2.8048 | 6.0 | (2,-2,-1) |
| 31.95 | 2.8014 | 5.7 | (0,3,-2) |
| 32.80 | 2.7302 | 18.8 | (2,-2,2) |
Energy Properties
Formation Energy/atom
-1.67231
eV/atom
Energy/atom
-7.19427
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.3880
eV/atom
Volume/atom
18.56
ų
c/a Ratio
1.7172
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0459
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000070
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.632
Element Family
N/A
Solute Fraction
0.368
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.683
Family
Binary Alloy
Matrix Element
S · 0.632
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-673657
Reference Citation
The crystal structure and related material properties of Ti7S12 were obtained from the Materials Project database (MP-ID: mp-673657, 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_Ti7S12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85002407
_cell_length_b 9.04162300
_cell_length_c 11.76312780
_cell_angle_alpha 99.51614087
_cell_angle_beta 89.85109241
_cell_angle_gamma 100.96397649
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti7S12
_chemical_formula_sum 'Ti14 S24'
_cell_volume 705.09927779
_cell_formula_units_Z 2
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 0.16652997 0.66904238 0.49472471 1.0
Ti Ti1 1 0.17977574 0.72346865 0.76536052 1.0
Ti Ti2 1 0.24819529 0.00154258 0.99753415 1.0
Ti Ti3 1 0.50000000 -0.00000000 0.50000000 1.0
Ti Ti4 1 0.57849941 0.33427267 -0.00020148 1.0
Ti Ti5 1 0.32998852 0.32229122 0.50145993 1.0
Ti Ti6 1 0.83347003 0.33095762 0.50527529 1.0
Ti Ti7 1 0.91848896 0.66234391 0.99762783 1.0
Ti Ti8 1 0.42150059 0.66572733 0.00020148 1.0
Ti Ti9 1 0.67001148 0.67770878 0.49854007 1.0
Ti Ti10 1 0.75180471 0.99845742 0.00246585 1.0
Ti Ti11 1 -0.00000000 -0.00000000 0.50000000 1.0
Ti Ti12 1 0.08151104 0.33765609 0.00237217 1.0
Ti Ti13 1 0.82022426 0.27653135 0.23463948 1.0
S S14 1 0.20145464 0.80262694 0.11588636 1.0
S S15 1 0.22795995 0.91452700 0.62566984 1.0
S S16 1 0.53051814 0.13661336 0.12681896 1.0
S S17 1 0.27069142 0.08208850 0.37860739 1.0
S S18 1 0.56074633 0.24810900 0.62272472 1.0
S S19 1 0.30002069 0.19656999 0.87985824 1.0
S S20 1 0.36878388 0.47322860 0.12256053 1.0
S S21 1 0.86769183 0.47934024 0.12881243 1.0
S S22 1 0.60857504 0.41662813 0.37864377 1.0
S S23 1 0.39142496 0.58337187 0.62135623 1.0
S S24 1 0.89944255 0.58621775 0.62551646 1.0
S S25 1 0.63121612 0.52677140 0.87743947 1.0
S S26 1 0.69997931 0.80343001 0.12014176 1.0
S S27 1 0.93723016 0.75136565 0.37683923 1.0
S S28 1 0.43925367 0.75189100 0.37727528 1.0
S S29 1 0.72930858 0.91791150 0.62139261 1.0
S S30 1 0.96163095 0.86309475 0.87290524 1.0
S S31 1 0.46948186 0.86338664 0.87318104 1.0
S S32 1 0.03836905 0.13690525 0.12709476 1.0
S S33 1 0.77204005 0.08547300 0.37433016 1.0
S S34 1 0.06276984 0.24863435 0.62316077 1.0
S S35 1 0.79854536 0.19737306 0.88411364 1.0
S S36 1 0.10055745 0.41378225 0.37448354 1.0
S S37 1 0.13230817 0.52065976 0.87118757 1.0
