Ti2TlC

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1092281 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Ti2TlC

MP-ID

mp-1092281

Elements

Sites

Density

8.4729

g/cm³

Volume

122.34

Å³

Cell a

3.1645

Cell b

3.1645

Cell c

14.1071

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

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
12.55	7.0535	88.9	(0,0,0,2)
25.25	3.5268	33.9	(0,0,0,4)
32.68	2.7406	10.8	(1,-1,0,0)
32.68	2.7406	21.7	(1,0,-1,0)
33.30	2.6903	59.3	(1,0,-1,1)
35.13	2.5545	6.7	(1,-1,0,2)
35.13	2.5545	13.5	(1,0,-1,2)
38.00	2.3678	50.0	(1,-1,0,3)
38.00	2.3678	100.0	(1,0,-1,3)
38.28	2.3512	30.1	(0,0,0,6)
41.74	2.1640	9.5	(1,0,-1,4)
46.18	1.9658	20.3	(1,0,-1,5)
51.19	1.7845	7.8	(1,-1,0,6)
51.19	1.7845	15.5	(1,0,-1,6)
51.85	1.7634	3.4	(0,0,0,8)
56.70	1.6236	17.1	(1,0,-1,7)
58.32	1.5823	19.8	(2,-1,-1,0)
58.32	1.5823	9.9	(1,1,-2,0)
59.91	1.5439	8.6	(2,-1,-1,2)
59.91	1.5439	4.3	(1,1,-2,2)
62.65	1.4829	2.1	(1,0,-1,8)
64.55	1.4436	10.3	(2,-1,-1,4)
64.55	1.4436	5.2	(1,1,-2,4)
66.25	1.4107	2.4	(0,0,0,10)

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Energy Properties

Formation Energy/atom

-0.66771

eV/atom

Energy/atom

-22.91822

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.9182

eV/atom

Volume/atom

15.29

Å³

c/a Ratio

4.4579

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

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

0.250

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

0.3051

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.817%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4270

smaller = more stable mixing

VEC

3.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-58.661

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.634

Family

Ti-based Alloy

Matrix Element

Ti · 0.500

Related Tasks

Related computation task IDs (5)

aaadmtyh aaadsrit aaaekuvn aaaeqsuo aaafilfo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1092281

Reference Citation

The crystal structure and related material properties of Ti2TlC were obtained from the Materials Project database (MP-ID: mp-1092281, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Ti2TlC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.16451021
_cell_length_b   3.16451021
_cell_length_c   14.10706546
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001489
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2TlC
_chemical_formula_sum   'Ti4 Tl2 C2'
_cell_volume   122.34331705
_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  0.33333300  0.66666700  0.42206443  1.0
  Ti  Ti1  1  0.66666700  0.33333300  0.57793818  1.0
  Ti  Ti2  1  0.66666700  0.33333300  0.92206182  1.0
  Ti  Ti3  1  0.33333300  0.66666700  0.07793557  1.0
  Tl  Tl4  1  0.33333300  0.66666700  0.75000000  1.0
  Tl  Tl5  1  0.66666700  0.33333300  0.25000000  1.0
  C  C6  1  -0.00000000  0.00000000  0.49999741  1.0
  C  C7  1  -0.00000000  0.00000000  0.00000259  1.0

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