Ce3TiAl11Tc4
High-Entropy Materials HEAMP-ID: mp-3292386 · Space group: P6_3mc (#186)
Basic Information
Formula
Ce3TiAl11Tc4
MP-ID
mp-3292386
Elements
4
Sites
38
Density
5.7564
g/cm³
Volume
667.52
ų
Cell a
8.9286
Å
Cell b
8.9286
Å
Cell c
9.6686
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 14.67 | 6.0388 | 29.6 | (1,0,-1,1) |
| 19.89 | 4.4643 | 1.6 | (2,-1,-1,0) |
| 23.00 | 3.8662 | 4.2 | (2,0,-2,0) |
| 23.00 | 3.8662 | 8.5 | (2,-2,0,0) |
| 24.80 | 3.5898 | 57.4 | (2,0,-2,1) |
| 27.19 | 3.2798 | 8.6 | (2,-1,-1,2) |
| 29.59 | 3.0194 | 100.0 | (2,0,-2,2) |
| 30.04 | 2.9748 | 16.3 | (1,0,-1,3) |
| 30.59 | 2.9226 | 8.4 | (3,-1,-2,0) |
| 30.59 | 2.9226 | 8.4 | (2,-3,1,0) |
| 31.99 | 2.7976 | 1.1 | (3,-1,-2,1) |
| 34.81 | 2.5775 | 2.9 | (3,0,-3,0) |
| 34.81 | 2.5775 | 1.4 | (0,3,-3,0) |
| 35.91 | 2.5011 | 36.9 | (3,-1,-2,2) |
| 36.06 | 2.4905 | 33.0 | (3,0,-3,1) |
| 36.29 | 2.4756 | 62.1 | (2,0,-2,3) |
| 37.20 | 2.4171 | 40.7 | (0,0,0,4) |
| 39.63 | 2.2744 | 11.6 | (3,0,-3,2) |
| 40.41 | 2.2322 | 96.0 | (4,-2,-2,0) |
| 41.72 | 2.1650 | 6.6 | (3,-1,-2,3) |
| 44.19 | 2.0496 | 12.3 | (2,0,-2,4) |
| 44.72 | 2.0266 | 10.7 | (4,-2,-2,2) |
| 45.04 | 2.0129 | 13.8 | (3,0,-3,3) |
| 47.01 | 1.9331 | 2.6 | (4,0,-4,0) |
Energy Properties
Formation Energy/atom
-0.53080
eV/atom
Energy/atom
-15.44508
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.4451
eV/atom
Volume/atom
17.57
ų
c/a Ratio
1.0829
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.0608
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.006080
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.579
Element Family
PostTransition-Noble
Solute Fraction
0.421
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0909
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.0695
J/mol·K
Ω Parameter
0.6808
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.013%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2355
smaller = more stable mixing
VEC
3.474
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-17.623
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7869
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292386
Reference Citation
The crystal structure and related material properties of Ce3TiAl11Tc4 were obtained from the Materials Project database (MP-ID: mp-3292386, 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_Ce3TiAl11Tc4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.92863988
_cell_length_b 8.92863893
_cell_length_c 9.66855518
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999986
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3TiAl11Tc4
_chemical_formula_sum 'Ce6 Ti2 Al22 Tc8'
_cell_volume 667.51769081
_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
Ce Ce0 1 0.80682683 0.61365267 0.75167185 1.0
Ce Ce1 1 0.19317317 0.80682683 0.25167185 1.0
Ce Ce2 1 0.61365267 0.80682683 0.25167185 1.0
Ce Ce3 1 0.38634733 0.19317317 0.75167185 1.0
Ce Ce4 1 0.80682683 0.19317317 0.75167185 1.0
Ce Ce5 1 0.19317317 0.38634733 0.25167185 1.0
Ti Ti6 1 0.33333300 0.66666700 0.51346714 1.0
Ti Ti7 1 0.66666700 0.33333300 0.01346714 1.0
Al Al8 1 0.66666700 0.33333300 0.50034178 1.0
Al Al9 1 0.33333300 0.66666700 0.00034178 1.0
Al Al10 1 0.15899199 0.31798397 0.57559494 1.0
Al Al11 1 0.68201603 0.84100801 0.57559494 1.0
Al Al12 1 0.15899199 0.84100801 0.57559494 1.0
Al Al13 1 0.84100801 0.15899199 0.07559494 1.0
Al Al14 1 0.83899689 0.16100311 0.42285734 1.0
Al Al15 1 0.84100801 0.68201603 0.07559494 1.0
Al Al16 1 0.31798397 0.15899199 0.07559494 1.0
Al Al17 1 0.67799478 0.83899689 0.92285734 1.0
Al Al18 1 0.16100311 0.32200522 0.92285734 1.0
Al Al19 1 0.83899689 0.67799478 0.42285734 1.0
Al Al20 1 0.00000000 0.00000000 0.24904447 1.0
Al Al21 1 0.00000000 0.00000000 0.74904447 1.0
Al Al22 1 0.56196792 0.12393584 0.24916607 1.0
Al Al23 1 0.43803208 0.56196792 0.74916607 1.0
Al Al24 1 0.12393584 0.56196792 0.74916607 1.0
Al Al25 1 0.87606416 0.43803208 0.24916607 1.0
Al Al26 1 0.56196792 0.43803208 0.24916607 1.0
Al Al27 1 0.43803208 0.87606416 0.74916607 1.0
Al Al28 1 0.16100311 0.83899689 0.92285734 1.0
Al Al29 1 0.32200522 0.16100311 0.42285734 1.0
Tc Tc30 1 0.00000000 0.00000000 0.49909504 1.0
Tc Tc31 1 0.00000000 0.00000000 0.99909504 1.0
Tc Tc32 1 0.49858545 0.99717190 0.49672665 1.0
Tc Tc33 1 0.50141455 0.49858545 0.99672665 1.0
Tc Tc34 1 0.99717190 0.49858545 0.99672665 1.0
Tc Tc35 1 0.00282810 0.50141455 0.49672665 1.0
Tc Tc36 1 0.49858545 0.50141455 0.49672665 1.0
Tc Tc37 1 0.50141455 0.00282810 0.99672665 1.0
