Zr2Ti3Si4
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3294367 · Space group: P4_12_12 (#92)
Basic Information
Formula
Zr2Ti3Si4
MP-ID
mp-3294367
Elements
3
Sites
36
Density
4.9849
g/cm³
Volume
584.13
ų
Cell a
6.8291
Å
Cell b
6.8291
Å
Cell c
12.5253
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_12_12
Point Group
422
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 18.37 | 4.8289 | 9.4 | (1,1,0) |
| 19.23 | 4.6156 | 1.0 | (1,0,2) |
| 19.70 | 4.5056 | 13.1 | (1,1,1) |
| 25.00 | 3.5621 | 6.0 | (1,0,3) |
| 26.10 | 3.4146 | 2.6 | (2,0,0) |
| 27.07 | 3.2943 | 9.1 | (2,0,1) |
| 28.26 | 3.1583 | 4.5 | (1,1,3) |
| 28.51 | 3.1313 | 3.8 | (0,0,4) |
| 29.80 | 2.9979 | 13.5 | (2,0,2) |
| 30.12 | 2.9671 | 20.9 | (2,1,1) |
| 31.43 | 2.8464 | 18.5 | (1,0,4) |
| 32.62 | 2.7451 | 31.8 | (2,1,2) |
| 33.92 | 2.6432 | 3.0 | (2,0,3) |
| 34.13 | 2.6273 | 30.8 | (1,1,4) |
| 36.45 | 2.4650 | 100.0 | (2,1,3) |
| 37.24 | 2.4145 | 13.9 | (2,2,0) |
| 37.95 | 2.3708 | 87.7 | (2,2,1) |
| 38.27 | 2.3518 | 3.1 | (1,0,5) |
| 40.02 | 2.2528 | 1.1 | (2,2,2) |
| 40.57 | 2.2237 | 80.3 | (1,1,5) |
| 41.29 | 2.1864 | 6.6 | (2,1,4) |
| 42.24 | 2.1394 | 90.6 | (3,0,2) |
| 43.29 | 2.0901 | 4.8 | (2,2,3) |
| 44.37 | 2.0416 | 2.0 | (3,1,2) |
Energy Properties
Formation Energy/atom
-0.95832
eV/atom
Energy/atom
-14.22586
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.2259
eV/atom
Volume/atom
16.23
ų
c/a Ratio
1.8341
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0009
μB
Mag. Ordering
NM
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
Si · 0.444
Element Family
Metalloid-Nonmetal
Solute Fraction
0.556
Interstitial Fraction
0.444
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0609
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.8200
J/mol·K
Ω Parameter
0.2455
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.272%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2336
smaller = more stable mixing
VEC
4.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-67.160
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9656
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.482
Family
Si-rich Multi-Component
Matrix Element
Si · 0.444
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294367
Reference Citation
The crystal structure and related material properties of Zr2Ti3Si4 were obtained from the Materials Project database (MP-ID: mp-3294367, 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_Zr2Ti3Si4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82909128
_cell_length_b 6.82909128
_cell_length_c 12.52526587
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2Ti3Si4
_chemical_formula_sum 'Zr8 Ti12 Si16'
_cell_volume 584.13440711
_cell_formula_units_Z 4
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
Zr Zr0 1 0.00112518 0.65623558 0.03261687 1.0
Zr Zr1 1 0.99887482 0.34376442 0.53261687 1.0
Zr Zr2 1 0.65623558 0.00112518 0.96738313 1.0
Zr Zr3 1 0.15623558 0.49887482 0.78261687 1.0
Zr Zr4 1 0.84376442 0.50112518 0.28261687 1.0
Zr Zr5 1 0.49887482 0.15623558 0.21738313 1.0
Zr Zr6 1 0.50112518 0.84376442 0.71738313 1.0
Zr Zr7 1 0.34376442 0.99887482 0.46738313 1.0
Ti Ti8 1 0.34669895 0.50439756 0.37682604 1.0
Ti Ti9 1 0.84669895 0.99560244 0.37317396 1.0
Ti Ti10 1 0.00439756 0.15330105 0.12682604 1.0
Ti Ti11 1 0.99560244 0.84669895 0.62682604 1.0
Ti Ti12 1 0.65330105 0.49560244 0.87682604 1.0
Ti Ti13 1 0.50439756 0.34669895 0.62317396 1.0
Ti Ti14 1 0.49560244 0.65330105 0.12317396 1.0
Ti Ti15 1 0.15330105 0.00439756 0.87317396 1.0
Ti Ti16 1 0.67111099 0.67111099 0.50000000 1.0
Ti Ti17 1 0.82888901 0.17111099 0.75000000 1.0
Ti Ti18 1 0.17111099 0.82888901 0.25000000 1.0
Ti Ti19 1 0.32888901 0.32888901 0.00000000 1.0
Si Si20 1 0.04609722 0.70711173 0.43661137 1.0
Si Si21 1 0.95390278 0.29288827 0.93661137 1.0
Si Si22 1 0.70711173 0.04609722 0.56338863 1.0
Si Si23 1 0.20711173 0.45390278 0.18661137 1.0
Si Si24 1 0.79288827 0.54609722 0.68661137 1.0
Si Si25 1 0.45390278 0.20711173 0.81338863 1.0
Si Si26 1 0.54609722 0.79288827 0.31338863 1.0
Si Si27 1 0.29288827 0.95390278 0.06338863 1.0
Si Si28 1 0.86490656 0.79427138 0.82226929 1.0
Si Si29 1 0.13509344 0.20572862 0.32226929 1.0
Si Si30 1 0.79427138 0.86490656 0.17773071 1.0
Si Si31 1 0.29427138 0.63509344 0.57226929 1.0
Si Si32 1 0.70572862 0.36490656 0.07226929 1.0
Si Si33 1 0.63509344 0.29427138 0.42773071 1.0
Si Si34 1 0.36490656 0.70572862 0.92773071 1.0
Si Si35 1 0.20572862 0.13509344 0.67773071 1.0
