Ti3AlCN

High-Entropy Materials HEA

MP-ID: mp-3293103 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

Ti3AlCN

MP-ID

mp-3293103

Elements

Sites

Density

4.4307

g/cm³

Volume

147.36

Å³

Cell a

3.0404

Cell b

3.0404

Cell c

18.4072

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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
9.61	9.2036	100.0	(0,0,0,2)
19.29	4.6018	10.1	(0,0,0,4)
34.41	2.6066	18.8	(1,-1,0,1)
34.41	2.6066	18.8	(0,1,-1,1)
34.41	2.6066	18.8	(1,0,-1,1)
35.46	2.5315	1.4	(1,-1,0,2)
35.46	2.5315	1.4	(0,1,-1,2)
35.46	2.5315	1.4	(1,0,-1,2)
37.16	2.4197	14.1	(1,-1,0,3)
37.16	2.4197	7.1	(1,0,-1,3)
39.15	2.3009	53.6	(0,0,0,8)
39.43	2.2854	75.4	(1,-1,0,4)
39.43	2.2854	75.4	(0,1,-1,4)
39.43	2.2854	75.4	(1,0,-1,4)
42.20	2.1417	25.5	(1,-1,0,5)
42.20	2.1417	51.1	(1,0,-1,5)
45.39	1.9981	3.5	(1,-1,0,6)
45.39	1.9981	1.8	(1,0,-1,6)
48.95	1.8606	6.6	(1,-1,0,7)
48.95	1.8606	6.6	(0,1,-1,7)
48.95	1.8606	6.6	(1,0,-1,7)
52.84	1.7326	2.9	(1,-1,0,8)
52.84	1.7326	5.7	(1,0,-1,8)
57.02	1.6152	9.5	(1,-1,0,9)

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Energy Properties

Formation Energy/atom

-1.19919

eV/atom

Energy/atom

-11.96942

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.9694

eV/atom

Volume/atom

12.28

Å³

c/a Ratio

6.0542

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0044

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

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

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2425

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3298

J/mol·K

Ω Parameter

0.1706

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.930%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6008

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-107.375

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8962

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjlv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293103

Reference Citation

The crystal structure and related material properties of Ti3AlCN were obtained from the Materials Project database (MP-ID: mp-3293103, 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_Ti3AlCN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.04043269
_cell_length_b   3.04043348
_cell_length_c   18.40723691
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00002349
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3AlCN
_chemical_formula_sum   'Ti6 Al2 C2 N2'
_cell_volume   147.36353442
_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
  Ti  Ti0  1  0.66666700  0.33333300  0.37195394  1.0
  Ti  Ti1  1  0.33333300  0.66666700  0.87195394  1.0
  Ti  Ti2  1  0.33333300  0.66666700  0.62839102  1.0
  Ti  Ti3  1  0.66666700  0.33333300  0.12839102  1.0
  Ti  Ti4  1  0.00000000  0.00000000  0.49959266  1.0
  Ti  Ti5  1  0.00000000  0.00000000  0.99959266  1.0
  Al  Al6  1  0.00000000  0.00000000  0.75104781  1.0
  Al  Al7  1  0.00000000  0.00000000  0.25104781  1.0
  C  C8  1  0.33333300  0.66666700  0.06827331  1.0
  C  C9  1  0.66666700  0.33333300  0.56827331  1.0
  N  N10  1  0.33333300  0.66666700  0.43074226  1.0
  N  N11  1  0.66666700  0.33333300  0.93074226  1.0

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