Ti13Al9FeCo7
高熵材料 HEAMP-ID: mp-3295499 · Space group: Cm (#8)
Basic Information
Formula
Ti13Al9FeCo7
MP-ID
mp-3295499
Elements
4
Sites
30
Density
5.2310
g/cm³
Volume
423.30
ų
Cell a
8.4379
Å
Cell b
8.4379
Å
Cell c
8.4403
Å
α Angle
59.84
°
β Angle
59.84
°
γ Angle
59.83
°
Space Group
Cm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 12.83 | 6.8989 | 1.1 | (1,1,1) |
| 25.83 | 3.4494 | 13.2 | (2,2,2) |
| 25.91 | 3.4387 | 14.4 | (0,0,2) |
| 25.92 | 3.4373 | 14.7 | (0,2,0) |
| 25.92 | 3.4373 | 14.7 | (2,0,0) |
| 29.99 | 2.9797 | 15.8 | (2,0,2) |
| 29.99 | 2.9797 | 8.1 | (2,2,0) |
| 32.69 | 2.7397 | 1.6 | (3,2,2) |
| 32.79 | 2.7316 | 1.6 | (1,0,-2) |
| 32.79 | 2.7311 | 1.4 | (2,0,-1) |
| 32.80 | 2.7306 | 1.6 | (2,-1,0) |
| 33.59 | 2.6683 | 1.8 | (2,1,3) |
| 33.59 | 2.6676 | 1.5 | (3,1,2) |
| 33.60 | 2.6676 | 1.9 | (3,2,1) |
| 33.66 | 2.6627 | 1.2 | (1,-1,2) |
| 33.66 | 2.6627 | 1.2 | (1,-1,-2) |
| 33.66 | 2.6627 | 2.9 | (2,1,-1) |
| 33.67 | 2.6620 | 3.0 | (2,-1,1) |
| 36.87 | 2.4382 | 4.5 | (3,2,3) |
| 36.87 | 2.4379 | 2.6 | (3,3,2) |
| 36.95 | 2.4325 | 2.7 | (1,0,3) |
| 36.97 | 2.4318 | 1.3 | (1,3,0) |
| 36.97 | 2.4318 | 1.3 | (3,1,0) |
| 36.97 | 2.4315 | 2.6 | (3,0,1) |
Energy Properties
Formation Energy/atom
-0.48265
eV/atom
Energy/atom
-11.67707
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.6771
eV/atom
Volume/atom
14.11
ų
c/a Ratio
1.0003
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.0097
μB
Mag. Ordering
FiM
Mag. Sites
10
Magnetization/Volume
0.004750
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.433
Element Family
3d-TM
Solute Fraction
0.567
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1765
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.7815
J/mol·K
Ω Parameter
0.4627
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
6.508%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1384
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-33.698
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8487
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295499
Reference Citation
The crystal structure and related material properties of Ti13Al9FeCo7 were obtained from the Materials Project database (MP-ID: mp-3295499, 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_Ti13Al9FeCo7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.43784842
_cell_length_b 8.43784902
_cell_length_c 8.44031331
_cell_angle_alpha 59.83543118
_cell_angle_beta 59.83542970
_cell_angle_gamma 59.82619585
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti13Al9FeCo7
_chemical_formula_sum 'Ti13 Al9 Fe1 Co7'
_cell_volume 423.30304963
_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 0.20491246 0.20491246 0.79596187 1.0
Ti Ti1 1 0.79651028 0.20471865 0.20552613 1.0
Ti Ti2 1 0.20471865 0.79651028 0.20552613 1.0
Ti Ti3 1 0.80079697 0.80079697 0.18361902 1.0
Ti Ti4 1 0.17883251 0.80383958 0.79966210 1.0
Ti Ti5 1 0.80383958 0.17883251 0.79966210 1.0
Ti Ti6 1 0.38104985 0.38104985 0.38094936 1.0
Ti Ti7 1 0.38014881 0.86058039 0.38206418 1.0
Ti Ti8 1 0.86058039 0.38014881 0.38206418 1.0
Ti Ti9 1 0.38152649 0.38152649 0.85952020 1.0
Ti Ti10 1 0.84325041 0.47321455 0.84257719 1.0
Ti Ti11 1 0.47321455 0.84325041 0.84257719 1.0
Ti Ti12 1 0.84379196 0.84379196 0.47316064 1.0
Al Al13 1 0.16066169 0.16066169 0.16040602 1.0
Al Al14 1 0.16322226 0.51693574 0.16253522 1.0
Al Al15 1 0.51693574 0.16322226 0.16253522 1.0
Al Al16 1 0.16425208 0.16425208 0.51439170 1.0
Al Al17 1 0.61941333 0.61941333 0.61880651 1.0
Al Al18 1 0.61988725 0.14490546 0.61896451 1.0
Al Al19 1 0.14490546 0.61988725 0.61896451 1.0
Al Al20 1 0.61884603 0.61884603 0.14536513 1.0
Al Al21 1 0.82561521 0.82561521 0.83035937 1.0
Fe Fe22 1 0.00310789 0.00310789 0.50249831 1.0
Co Co23 1 0.49866805 0.00466540 0.00270728 1.0
Co Co24 1 0.00466540 0.49866805 0.00270728 1.0
Co Co25 1 0.50075860 0.50075860 0.00114412 1.0
Co Co26 1 0.00221092 0.50001168 0.50067096 1.0
Co Co27 1 0.50001168 0.00221092 0.50067096 1.0
Co Co28 1 0.50143435 0.50143435 0.50074367 1.0
Co Co29 1 0.00222814 0.00222814 0.00365691 1.0
