Ti3Si
Traditional Materials TRAMP-ID: mp-980420 · Space group: P4_2/n (#86)
Basic Information
Formula
Ti3Si
MP-ID
mp-980420
Elements
2
Sites
32
Density
4.3862
g/cm³
Volume
519.98
ų
Cell a
10.1293
Å
Cell b
10.1295
Å
Cell c
5.0678
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_2/n
Point Group
4/m
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 26.39 | 3.3775 | 1.5 | (1,2,1) |
| 26.39 | 3.3775 | 1.5 | (2,-1,1) |
| 26.39 | 3.3774 | 1.5 | (2,-1,-1) |
| 26.39 | 3.3773 | 1.5 | (1,2,-1) |
| 27.85 | 3.2032 | 1.9 | (3,-1,0) |
| 27.85 | 3.2032 | 2.0 | (1,3,0) |
| 31.85 | 2.8100 | 8.8 | (0,3,1) |
| 31.85 | 2.8100 | 8.8 | (3,0,1) |
| 31.85 | 2.8099 | 8.8 | (0,3,-1) |
| 31.85 | 2.8099 | 8.8 | (3,0,-1) |
| 33.08 | 2.7078 | 3.1 | (1,-3,-1) |
| 33.08 | 2.7077 | 19.8 | (1,3,1) |
| 33.08 | 2.7077 | 19.8 | (3,-1,1) |
| 33.08 | 2.7077 | 3.1 | (1,-3,1) |
| 33.08 | 2.7077 | 3.1 | (3,1,1) |
| 33.08 | 2.7077 | 19.8 | (3,-1,-1) |
| 33.08 | 2.7076 | 19.8 | (1,3,-1) |
| 33.09 | 2.7076 | 3.1 | (3,1,-1) |
| 35.42 | 2.5339 | 7.9 | (0,0,2) |
| 35.45 | 2.5324 | 1.6 | (0,4,0) |
| 35.45 | 2.5323 | 1.6 | (4,0,0) |
| 36.57 | 2.4572 | 60.5 | (2,-3,-1) |
| 36.57 | 2.4572 | 37.2 | (3,-2,1) |
| 36.57 | 2.4571 | 60.6 | (2,-3,1) |
Energy Properties
Formation Energy/atom
-0.51146
eV/atom
Energy/atom
-12.40822
eV/atom
Energy above Hull
0.0149
eV/atom
Uncorrected Energy
-12.4082
eV/atom
Volume/atom
16.25
ų
c/a Ratio
0.5003
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0001
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.250
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.921
Family
Ti-based Alloy
Matrix Element
Ti · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-980420
Reference Citation
The crystal structure and related material properties of Ti3Si were obtained from the Materials Project database (MP-ID: mp-980420, 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_Ti3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.12928781
_cell_length_b 10.12952998
_cell_length_c 5.06783633
_cell_angle_alpha 89.99760045
_cell_angle_beta 89.99765407
_cell_angle_gamma 90.00309591
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3Si
_chemical_formula_sum 'Ti24 Si8'
_cell_volume 519.98496314
_cell_formula_units_Z 8
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 0.43230032 0.96743793 0.24602170 1.0
Ti Ti1 1 0.06768664 0.53255118 0.24604742 1.0
Ti Ti2 1 0.03259025 0.93238363 0.74607177 1.0
Ti Ti3 1 0.46740297 0.56762023 0.74608443 1.0
Ti Ti4 1 0.56766072 0.03261293 0.75396913 1.0
Ti Ti5 1 0.93235361 0.46739972 0.75394991 1.0
Ti Ti6 1 0.96745087 0.06765928 0.25393593 1.0
Ti Ti7 1 0.53255859 0.43233551 0.25392586 1.0
Ti Ti8 1 0.27842982 0.39155648 0.96805213 1.0
Ti Ti9 1 0.22154214 0.10844921 0.96804703 1.0
Ti Ti10 1 0.60842069 0.77846306 0.46811381 1.0
Ti Ti11 1 0.89160176 0.72154017 0.46810548 1.0
Ti Ti12 1 0.72156631 0.60841231 0.03193585 1.0
Ti Ti13 1 0.77846155 0.89158292 0.03193687 1.0
Ti Ti14 1 0.39154914 0.22154961 0.53188374 1.0
Ti Ti15 1 0.10842862 0.27844790 0.53189718 1.0
Ti Ti16 1 0.33155671 0.85748093 0.71882567 1.0
Ti Ti17 1 0.16840819 0.64256876 0.71863471 1.0
Ti Ti18 1 0.14264270 0.83164835 0.21847447 1.0
Ti Ti19 1 0.35733478 0.66837678 0.21847438 1.0
Ti Ti20 1 0.66842039 0.14254986 0.28117492 1.0
Ti Ti21 1 0.83161573 0.35739955 0.28138236 1.0
Ti Ti22 1 0.85738628 0.16837947 0.78152438 1.0
Ti Ti23 1 0.64263618 0.33159494 0.78152091 1.0
Si Si24 1 0.29212513 0.45523902 0.46177986 1.0
Si Si25 1 0.20787797 0.04476448 0.46179170 1.0
Si Si26 1 0.54474048 0.79212619 0.96183843 1.0
Si Si27 1 0.95527373 0.70786473 0.96182531 1.0
Si Si28 1 0.70786708 0.54474897 0.53821831 1.0
Si Si29 1 0.79213112 0.95524873 0.53820551 1.0
Si Si30 1 0.45523137 0.20787899 0.03816408 1.0
Si Si31 1 0.04475313 0.29213120 0.03818174 1.0
