Ti12SiSe3
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3294564 · Space group: P2 (#3)
Basic Information
Formula
Ti12SiSe3
MP-ID
mp-3294564
Elements
3
Sites
32
Density
5.3671
g/cm³
Volume
519.39
ų
Cell a
10.0591
Å
Cell b
10.1270
Å
Cell c
5.0986
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.13
°
Space Group
P2
Point Group
2
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 |
|---|---|---|---|
| 8.73 | 10.1270 | 2.5 | (0,1,0) |
| 8.79 | 10.0590 | 31.1 | (1,0,0) |
| 12.39 | 7.1450 | 19.2 | (1,-1,0) |
| 12.42 | 7.1284 | 6.1 | (1,1,0) |
| 17.39 | 5.0986 | 5.3 | (0,0,1) |
| 17.51 | 5.0635 | 5.0 | (0,2,0) |
| 17.63 | 5.0295 | 7.7 | (2,0,0) |
| 19.49 | 4.5540 | 3.9 | (0,1,1) |
| 19.52 | 4.5478 | 10.5 | (1,0,1) |
| 19.61 | 4.5270 | 5.6 | (1,-2,0) |
| 19.65 | 4.5186 | 2.6 | (1,2,0) |
| 19.73 | 4.5004 | 2.7 | (2,1,0) |
| 21.41 | 4.1503 | 11.3 | (1,-1,1) |
| 21.43 | 4.1470 | 1.2 | (1,1,1) |
| 24.78 | 3.5928 | 45.3 | (0,2,1) |
| 24.87 | 3.5806 | 49.4 | (2,0,1) |
| 24.92 | 3.5725 | 12.2 | (2,-2,0) |
| 24.98 | 3.5642 | 20.3 | (2,2,0) |
| 26.33 | 3.3852 | 9.0 | (1,-2,1) |
| 26.36 | 3.3817 | 5.8 | (1,2,1) |
| 26.39 | 3.3776 | 3.0 | (2,-1,1) |
| 26.40 | 3.3757 | 1.9 | (0,3,0) |
| 26.42 | 3.3740 | 10.0 | (2,1,1) |
| 26.58 | 3.3530 | 2.5 | (3,0,0) |
Energy Properties
Formation Energy/atom
-0.66271
eV/atom
Energy/atom
-13.59781
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.5978
eV/atom
Volume/atom
16.23
ų
c/a Ratio
0.5069
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
1.1811
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.002270
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
3d-TM
Solute Fraction
0.250
Interstitial Fraction
0.063
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7029
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
5.8441
J/mol·K
Ω Parameter
0.7364
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.809%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3930
smaller = more stable mixing
VEC
4.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-13.125
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6398
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.780
Family
Ti-based Alloy
Matrix Element
Ti · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294564
Reference Citation
The crystal structure and related material properties of Ti12SiSe3 were obtained from the Materials Project database (MP-ID: mp-3294564, 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_Ti12SiSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.05905100
_cell_length_b 10.12701962
_cell_length_c 5.09862448
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.13349801
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti12SiSe3
_chemical_formula_sum 'Ti24 Si2 Se6'
_cell_volume 519.38632372
_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 0.21633777 0.68286113 0.98819716 1.0
Ti Ti1 1 0.78366223 0.31713887 0.98819716 1.0
Ti Ti2 1 0.18400083 0.28472296 0.49126097 1.0
Ti Ti3 1 0.81599917 0.71527704 0.49126097 1.0
Ti Ti4 1 0.28718609 0.81786754 0.51264979 1.0
Ti Ti5 1 0.71281391 0.18213246 0.51264979 1.0
Ti Ti6 1 0.31739164 0.21595529 0.00812465 1.0
Ti Ti7 1 0.68260836 0.78404471 0.00812465 1.0
Ti Ti8 1 0.64097266 0.52692129 0.71427392 1.0
Ti Ti9 1 0.35902734 0.47307871 0.71427392 1.0
Ti Ti10 1 0.02672621 0.85794267 0.21067628 1.0
Ti Ti11 1 0.97327379 0.14205733 0.21067628 1.0
Ti Ti12 1 0.85790652 0.97363176 0.78907584 1.0
Ti Ti13 1 0.14209348 0.02636824 0.78907584 1.0
Ti Ti14 1 0.47170631 0.64529584 0.28649628 1.0
Ti Ti15 1 0.52829369 0.35470416 0.28649628 1.0
Ti Ti16 1 0.10428350 0.58236371 0.46129751 1.0
Ti Ti17 1 0.89571650 0.41763629 0.46129751 1.0
Ti Ti18 1 0.08258079 0.39738577 0.95900981 1.0
Ti Ti19 1 0.91741921 0.60261423 0.95900981 1.0
Ti Ti20 1 0.39592356 0.91487387 0.02664330 1.0
Ti Ti21 1 0.60407644 0.08512613 0.02664330 1.0
Ti Ti22 1 0.41795653 0.10526127 0.55385976 1.0
Ti Ti23 1 0.58204347 0.89473873 0.55385976 1.0
Si Si24 1 0.46043774 0.70383388 0.78912364 1.0
Si Si25 1 0.53956226 0.29616612 0.78912364 1.0
Se Se26 1 0.70582046 0.53946991 0.21046817 1.0
Se Se27 1 0.29417954 0.46053009 0.21046817 1.0
Se Se28 1 0.03879359 0.79304774 0.70930632 1.0
Se Se29 1 0.96120641 0.20695226 0.70930632 1.0
Se Se30 1 0.79156407 0.96127798 0.28953659 1.0
Se Se31 1 0.20843593 0.03872202 0.28953659 1.0
