Basic Information
Formula
Ti5VS8
MP-ID
mp-3295750
Elements
3
Sites
14
Density
3.4251
g/cm³
Volume
265.09
ų
Cell a
9.4490
Å
Cell b
9.3836
Å
Cell c
3.4456
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.80
°
Space Group
Pm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 10.79 | 8.1991 | 100.0 | (1,0,0) |
| 10.86 | 8.1465 | 97.3 | (1,-1,0) |
| 10.87 | 8.1424 | 85.7 | (0,1,0) |
| 18.79 | 4.7220 | 1.6 | (1,1,0) |
| 18.91 | 4.6918 | 1.4 | (1,-2,0) |
| 28.09 | 3.1765 | 14.4 | (1,0,1) |
| 28.12 | 3.1734 | 14.7 | (1,-1,1) |
| 28.12 | 3.1731 | 14.2 | (0,1,1) |
| 28.83 | 3.0966 | 3.0 | (3,-1,0) |
| 28.84 | 3.0954 | 5.6 | (2,1,0) |
| 28.91 | 3.0880 | 4.8 | (3,-2,0) |
| 28.93 | 3.0862 | 3.3 | (1,2,0) |
| 29.06 | 3.0728 | 2.9 | (2,-3,0) |
| 29.07 | 3.0722 | 5.5 | (1,-3,0) |
| 32.15 | 2.7838 | 2.1 | (2,-1,1) |
| 32.16 | 2.7833 | 2.3 | (1,1,1) |
| 32.23 | 2.7771 | 2.2 | (1,-2,1) |
| 32.77 | 2.7330 | 7.7 | (3,0,0) |
| 32.99 | 2.7155 | 7.8 | (3,-3,0) |
| 33.00 | 2.7141 | 8.4 | (0,3,0) |
| 33.99 | 2.6377 | 12.2 | (2,0,1) |
| 34.08 | 2.6306 | 11.9 | (2,-2,1) |
| 34.09 | 2.6301 | 12.2 | (0,2,1) |
| 38.10 | 2.3622 | 4.0 | (4,-2,0) |
Energy Properties
Formation Energy/atom
-1.56516
eV/atom
Energy/atom
-11.78306
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.7831
eV/atom
Volume/atom
18.94
ų
c/a Ratio
0.3647
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.0125
μB
Mag. Ordering
FiM
Mag. Sites
2
Magnetization/Volume
0.003820
μB/ų
Elastic Properties
Elastic data not available
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
0.589
Family
S-rich Multi-Component
Matrix Element
S · 0.571
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295750
Reference Citation
The crystal structure and related material properties of Ti5VS8 were obtained from the Materials Project database (MP-ID: mp-3295750, 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_Ti5VS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.44898968
_cell_length_b 9.38364050
_cell_length_c 3.44554714
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.80473573
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti5VS8
_chemical_formula_sum 'Ti5 V1 S8'
_cell_volume 265.09206491
_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 0.48611790 0.13044570 0.24999900 1.0
Ti Ti1 1 0.86554131 0.35008316 0.24999900 1.0
Ti Ti2 1 0.64870153 0.51470450 0.24999900 1.0
Ti Ti3 1 0.35314595 0.48855414 0.75000100 1.0
Ti Ti4 1 0.13505764 0.64736398 0.75000100 1.0
V V5 1 0.51229990 0.86738589 0.75000100 1.0
S S6 1 0.68684209 0.04374020 0.24999900 1.0
S S7 1 0.35874178 0.31040621 0.24999900 1.0
S S8 1 0.95225618 0.64270533 0.24999900 1.0
S S9 1 0.33489447 0.67005646 0.24999900 1.0
S S10 1 0.66695713 0.33270045 0.75000100 1.0
S S11 1 0.04856811 0.35531149 0.75000100 1.0
S S12 1 0.64241137 0.69291451 0.75000100 1.0
S S13 1 0.30846765 0.95362597 0.75000100 1.0
