Ta2AlC

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025441 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Ta2AlC

MP-ID

mp-1025441

Elements

Sites

Density

11.6272

g/cm³

Volume

114.51

Å³

Cell a

3.0805

Cell b

3.0805

Cell c

13.9335

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
12.71	6.9667	42.3	(0,0,0,2)
25.57	3.4834	15.9	(0,0,0,4)
33.59	2.6678	22.4	(1,0,-1,0)
34.22	2.6202	26.2	(1,0,-1,1)
36.05	2.4914	3.1	(1,0,-1,2)
38.78	2.3223	20.4	(0,0,0,6)
38.93	2.3133	100.0	(1,0,-1,3)
42.69	2.1180	8.5	(1,0,-1,4)
47.16	1.9271	2.9	(1,0,-1,5)
52.22	1.7516	15.1	(1,0,-1,6)
57.79	1.5954	11.9	(1,0,-1,7)
60.07	1.5402	13.4	(2,-1,-1,0)
60.07	1.5402	6.7	(1,1,-2,0)
61.68	1.5039	4.4	(2,-1,-1,2)
66.36	1.4087	7.2	(2,-1,-1,4)
67.19	1.3934	2.2	(0,0,0,10)
70.30	1.3390	5.3	(1,-1,0,9)
70.30	1.3390	10.6	(1,0,-1,9)
70.61	1.3339	1.8	(2,0,-2,0)
70.98	1.3278	1.1	(2,-2,0,1)
70.98	1.3278	2.2	(2,0,-2,1)
73.83	1.2836	19.1	(2,-1,-1,6)
73.93	1.2821	5.2	(2,-2,0,3)
73.93	1.2821	10.3	(2,0,-2,3)

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Energy Properties

Formation Energy/atom

-0.58015

eV/atom

Energy/atom

-29.04590

eV/atom

Energy above Hull

0.0059

eV/atom

Uncorrected Energy

-29.0459

eV/atom

Volume/atom

14.31

Å³

c/a Ratio

4.5232

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

195.615

GPa

G_VRH

126.196

GPa

Young's Modulus E

311.584

GPa

Poisson Ratio ν

0.235

Pugh Ratio K/G

1.550

Vickers Hardness Est.

17.297

GPa

Ductility

Ductile

Anisotropy

0.143

Lame λ

111.484

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ta · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.3525

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.024%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4411

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-69.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.505

Family

Interstitial Alloy

Matrix Element

Ta · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1430

Homogeneous Poisson ν

0.2350

Debye Temperature

447.6

Sound Velocity

3,651.0

m/s

Homogeneity

0.2350

Related Tasks

Related computation task IDs (5)

aaadmrvj aaadsrtq aaaemksj aaaeumzl aaafxhmn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025441

Reference Citation

The crystal structure and related material properties of Ta2AlC were obtained from the Materials Project database (MP-ID: mp-1025441, 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_Ta2AlC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.08048310
_cell_length_b   3.08048310
_cell_length_c   13.93347938
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000682
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2AlC
_chemical_formula_sum   'Ta4 Al2 C2'
_cell_volume   114.50589389
_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
  Ta  Ta0  1  0.66666700  0.33333300  0.41014888  1.0
  Ta  Ta1  1  0.33333300  0.66666700  0.58985112  1.0
  Ta  Ta2  1  0.33333300  0.66666700  0.91014888  1.0
  Ta  Ta3  1  0.66666700  0.33333300  0.08985112  1.0
  Al  Al4  1  0.66666700  0.33333300  0.75000000  1.0
  Al  Al5  1  0.33333300  0.66666700  0.25000000  1.0
  C  C6  1  -0.00000000  -0.00000000  -0.00000000  1.0
  C  C7  1  -0.00000000  -0.00000000  0.50000000  1.0

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