Basic Information
Formula
Ti5Al17Pt7
MP-ID
mp-3293791
Elements
3
Sites
29
Density
7.6248
g/cm³
Volume
449.42
ų
Cell a
8.5525
Å
Cell b
8.6211
Å
Cell c
8.6211
Å
α Angle
59.47
°
β Angle
60.26
°
γ Angle
60.26
°
Space Group
I4mm
Point Group
4mm
Crystal System
Tetragonal
Bravais Lattice
tI
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 |
|---|---|---|---|
| 12.61 | 7.0197 | 7.7 | (1,1,1) |
| 12.61 | 7.0197 | 7.7 | (0,1,0) |
| 12.61 | 7.0197 | 7.7 | (1,0,0) |
| 12.61 | 7.0196 | 7.7 | (0,0,1) |
| 14.42 | 6.1442 | 1.5 | (0,1,1) |
| 14.65 | 6.0475 | 6.4 | (1,1,0) |
| 14.65 | 6.0475 | 6.4 | (1,0,1) |
| 20.61 | 4.3100 | 3.8 | (1,2,1) |
| 20.61 | 4.3100 | 3.8 | (1,-1,0) |
| 20.61 | 4.3100 | 3.8 | (1,1,2) |
| 20.61 | 4.3100 | 3.8 | (1,0,-1) |
| 20.77 | 4.2762 | 9.1 | (2,1,1) |
| 20.77 | 4.2762 | 9.1 | (0,1,-1) |
| 24.09 | 3.6943 | 2.2 | (0,2,1) |
| 24.09 | 3.6943 | 2.2 | (1,2,2) |
| 24.09 | 3.6943 | 2.2 | (1,-1,-1) |
| 24.09 | 3.6943 | 2.2 | (0,1,2) |
| 24.37 | 3.6520 | 3.0 | (2,2,1) |
| 24.37 | 3.6520 | 3.0 | (1,2,0) |
| 24.37 | 3.6520 | 3.0 | (2,0,1) |
| 24.37 | 3.6520 | 3.0 | (2,1,0) |
| 24.37 | 3.6520 | 3.0 | (2,1,2) |
| 24.37 | 3.6520 | 3.0 | (1,-1,1) |
| 24.37 | 3.6520 | 3.0 | (1,1,-1) |
Energy Properties
Formation Energy/atom
-0.90907
eV/atom
Energy/atom
-19.51419
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.5142
eV/atom
Volume/atom
15.50
ų
c/a Ratio
1.0080
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.1350
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000300
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.586
Element Family
PostTransition-Noble
Solute Fraction
0.414
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9593
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9752
J/mol·K
Ω Parameter
0.2387
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
1.792%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2946
smaller = more stable mixing
VEC
4.862
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-45.922
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8732
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293791
Reference Citation
The crystal structure and related material properties of Ti5Al17Pt7 were obtained from the Materials Project database (MP-ID: mp-3293791, 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_Ti5Al17Pt7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.55248956
_cell_length_b 8.62114467
_cell_length_c 8.62108173
_cell_angle_alpha 59.47369264
_cell_angle_beta 60.26279933
_cell_angle_gamma 60.26290393
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti5Al17Pt7
_chemical_formula_sum 'Ti5 Al17 Pt7'
_cell_volume 449.41506570
_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 0.80628365 0.19371428 0.19371223 1.0
Ti Ti1 1 0.78896708 0.21102049 0.78538032 1.0
Ti Ti2 1 0.78897298 0.78536837 0.21103482 1.0
Ti Ti3 1 0.21462777 0.78536065 0.21102609 1.0
Ti Ti4 1 0.21463897 0.21101056 0.78537348 1.0
Al Al5 1 0.88116893 0.84417158 0.84415993 1.0
Al Al6 1 0.85469479 0.83468172 0.45593560 1.0
Al Al7 1 0.43050212 0.84415694 0.84416772 1.0
Al Al8 1 0.85468976 0.45594194 0.83468560 1.0
Al Al9 1 0.16531685 0.14530880 0.14531049 1.0
Al Al10 1 0.15584727 0.11882897 0.56947756 1.0
Al Al11 1 0.15584814 0.56948996 0.11883536 1.0
Al Al12 1 0.54406440 0.14530480 0.14531132 1.0
Al Al13 1 0.62199358 0.61707121 0.61705610 1.0
Al Al14 1 0.63108271 0.61795339 0.11986464 1.0
Al Al15 1 0.14386753 0.61707999 0.61706185 1.0
Al Al16 1 0.63109665 0.11984152 0.61795044 1.0
Al Al17 1 0.38206026 0.36891126 0.36889953 1.0
Al Al18 1 0.38293276 0.37800544 0.85612649 1.0
Al Al19 1 0.38294032 0.85612524 0.37799232 1.0
Al Al20 1 0.88014622 0.36890929 0.36890171 1.0
Al Al21 1 0.02709455 0.97288746 0.97290470 1.0
Pt Pt22 1 0.01040700 0.48957948 0.48961272 1.0
Pt Pt23 1 0.51040776 0.98962356 0.98958481 1.0
Pt Pt24 1 0.50837565 0.99460014 0.49162618 1.0
Pt Pt25 1 0.50838096 0.49161974 0.99460092 1.0
Pt Pt26 1 0.00539662 0.49163491 0.99460499 1.0
Pt Pt27 1 0.00538508 0.99461385 0.49162387 1.0
Pt Pt28 1 0.51281363 0.48718044 0.48717723 1.0
