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Ta3Al2CoC

High-Entropy Materials HEA

MP-ID: mp-510486 · Space group: Fd-3m (#227)

Basic Information

Formula
Ta3Al2CoC
MP-ID
mp-510486
Elements
4
Sites
28
Density
11.3424
g/cm³
Volume
391.04
ų
Cell a
8.2081
Å
Cell b
8.2081
Å
Cell c
8.2081
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fd-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic F
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
13.21 6.7019 38.2 (1,1,1)
21.65 4.1041 8.6 (2,1,1)
26.60 3.3510 1.4 (2,2,2)
30.81 2.9020 31.2 (2,2,0)
33.65 2.6631 51.8 (3,2,2)
37.97 2.3695 68.4 (3,3,2)
40.37 2.2340 100.0 (3,3,3)
44.13 2.0520 25.3 (4,2,2)
49.67 1.8354 9.8 (4,3,1)
51.63 1.7702 1.9 (4,4,3)
52.28 1.7500 2.1 (4,4,2)
56.63 1.6255 19.8 (5,3,3)
61.34 1.5112 10.5 (5,4,4)
64.19 1.4510 2.6 (4,4,0)
65.86 1.4182 18.1 (5,5,3)
68.60 1.3680 56.8 (6,3,3)
70.22 1.3404 14.2 (6,4,3)
74.46 1.2742 2.3 (6,5,4)
77.07 1.2374 6.5 (6,5,5)
78.62 1.2169 1.1 (6,5,2)
81.19 1.1847 1.4 (6,6,4)
82.72 1.1667 17.5 (7,4,4)
85.26 1.1383 10.4 (7,5,4)
86.78 1.1222 8.4 (7,5,5)
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Energy Properties

Formation Energy/atom
-0.56667
eV/atom
Energy/atom
-9.06043
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.0604
eV/atom
Volume/atom
13.97
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.3191
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.000820
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ta · 0.429
Element Family
5d-TM
Solute Fraction
0.571
Interstitial Fraction
0.143

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2770
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.6173
J/mol·K
Ω Parameter
0.5015
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.851%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3550
smaller = more stable mixing
VEC
4.857
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-52.408
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9212
SS Former
0
Phase Tendency
AM

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-510486
Reference Citation

The crystal structure and related material properties of Ta3Al2CoC were obtained from the Materials Project database (MP-ID: mp-510486, 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_Ta3Al2CoC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.20812946
_cell_length_b   8.20812946
_cell_length_c   8.20812946
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta3Al2CoC
_chemical_formula_sum   'Ta12 Al8 Co4 C4'
_cell_volume   391.03676779
_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
  Ta  Ta0  1  0.56112500  0.93887500  0.56112500  1.0
  Ta  Ta1  1  0.31112500  0.68887500  0.68887500  1.0
  Ta  Ta2  1  0.68887500  0.31112500  0.31112500  1.0
  Ta  Ta3  1  0.31112500  0.68887500  0.31112500  1.0
  Ta  Ta4  1  0.68887500  0.68887500  0.31112500  1.0
  Ta  Ta5  1  0.31112500  0.31112500  0.68887500  1.0
  Ta  Ta6  1  0.56112500  0.56112500  0.93887500  1.0
  Ta  Ta7  1  0.93887500  0.56112500  0.56112500  1.0
  Ta  Ta8  1  0.56112500  0.93887500  0.93887500  1.0
  Ta  Ta9  1  0.93887500  0.93887500  0.56112500  1.0
  Ta  Ta10  1  0.68887500  0.31112500  0.68887500  1.0
  Ta  Ta11  1  0.93887500  0.56112500  0.93887500  1.0
  Al  Al12  1  0.91820300  0.91820300  0.91820300  1.0
  Al  Al13  1  0.00460800  0.33179700  0.33179700  1.0
  Al  Al14  1  0.33179700  0.00460800  0.33179700  1.0
  Al  Al15  1  0.33179700  0.33179700  0.00460800  1.0
  Al  Al16  1  0.91820300  0.24539200  0.91820300  1.0
  Al  Al17  1  0.91820300  0.91820300  0.24539200  1.0
  Al  Al18  1  0.24539200  0.91820300  0.91820300  1.0
  Al  Al19  1  0.33179700  0.33179700  0.33179700  1.0
  Co  Co20  1  0.12500000  0.12500000  0.12500000  1.0
  Co  Co21  1  0.62500000  0.12500000  0.12500000  1.0
  Co  Co22  1  0.12500000  0.62500000  0.12500000  1.0
  Co  Co23  1  0.12500000  0.12500000  0.62500000  1.0
  C  C24  1  0.62500000  0.62500000  0.62500000  1.0
  C  C25  1  0.12500000  0.62500000  0.62500000  1.0
  C  C26  1  0.62500000  0.12500000  0.62500000  1.0
  C  C27  1  0.62500000  0.62500000  0.12500000  1.0
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