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Ti5Al2C3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079706 · Space group: R-3m (#166)

Basic Information

Formula
Ti5Al2C3
MP-ID
mp-1079706
Elements
3
Sites
10
Density
4.1258
g/cm³
Volume
132.55
ų
Cell a
16.3031
Å
Cell b
16.3031
Å
Cell c
16.3031
Å
α Angle
10.82
°
β Angle
10.82
°
γ Angle
10.82
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
5.45 16.2063 23.6 (1,1,1)
10.92 8.1031 77.4 (2,2,2)
16.41 5.4021 11.6 (3,3,3)
21.94 4.0516 1.8 (4,4,4)
33.73 2.6574 25.4 (1,0,0)
33.88 2.6456 8.4 (1,1,0)
33.88 2.6456 16.8 (1,0,1)
34.50 2.5998 5.0 (1,1,2)
34.50 2.5998 10.0 (2,1,1)
36.14 2.4852 1.6 (2,2,3)
36.14 2.4852 3.2 (3,2,2)
36.87 2.4379 1.9 (3,2,3)
38.56 2.3345 43.6 (3,3,4)
38.56 2.3345 87.2 (4,3,3)
38.90 2.3152 56.8 (7,7,7)
39.53 2.2800 50.0 (4,4,3)
39.53 2.2800 100.0 (4,3,4)
41.65 2.1684 5.7 (4,4,5)
41.65 2.1684 11.4 (5,4,4)
42.81 2.1124 15.1 (5,5,4)
46.62 1.9483 8.4 (6,6,5)
49.41 1.8446 2.4 (6,6,7)
49.41 1.8446 4.9 (7,6,6)
50.87 1.7949 13.1 (7,7,6)
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Energy Properties

Formation Energy/atom
-0.73757
eV/atom
Energy/atom
-8.20372
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-8.2037
eV/atom
Volume/atom
13.25
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0159
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000120
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.300

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0297
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.5605
J/mol·K
Ω Parameter
0.2318
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
25.232%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4544
smaller = more stable mixing
VEC
3.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-85.080
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9372
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.722
Family
Ti-based Alloy
Matrix Element
Ti · 0.500

Related Tasks

Related computation task IDs (4)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1079706
Reference Citation

The crystal structure and related material properties of Ti5Al2C3 were obtained from the Materials Project database (MP-ID: mp-1079706, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Ti5Al2C3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.30310730
_cell_length_b   16.30310730
_cell_length_c   16.30310750
_cell_angle_alpha   10.81631159
_cell_angle_beta   10.81631159
_cell_angle_gamma   10.81630955
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti5Al2C3
_chemical_formula_sum   'Ti5 Al2 C3'
_cell_volume   132.54929731
_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  0.50000000  0.50000000  0.50000000  1.0
  Ti  Ti1  1  0.21519400  0.21519400  0.21519400  1.0
  Ti  Ti2  1  0.30984900  0.30984900  0.30984900  1.0
  Ti  Ti3  1  0.69015100  0.69015100  0.69015100  1.0
  Ti  Ti4  1  0.78480600  0.78480600  0.78480600  1.0
  Al  Al5  1  0.40390200  0.40390200  0.40390200  1.0
  Al  Al6  1  0.59609800  0.59609800  0.59609800  1.0
  C  C7  1  0.13997800  0.13997800  0.13997800  1.0
  C  C8  1  0.86002200  0.86002200  0.86002200  1.0
  C  C9  1  0.00000000  0.00000000  0.00000000  1.0
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