Zr2TlC

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025524 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Zr2TlC

MP-ID

mp-1025524

Elements

Sites

Density

8.9272

g/cm³

Volume

148.38

Å³

Cell a

3.3807

Cell b

3.3807

Cell c

14.9904

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
11.81	7.4952	21.7	(0,0,0,2)
23.74	3.7476	9.3	(0,0,0,4)
30.53	2.9278	22.2	(1,0,-1,0)
30.53	2.9278	11.1	(1,-1,0,0)
31.12	2.8735	10.8	(1,0,-1,1)
31.12	2.8735	5.4	(1,-1,0,1)
32.84	2.7271	4.3	(1,0,-1,2)
32.84	2.7271	2.2	(1,-1,0,2)
35.54	2.5261	100.0	(1,0,-1,3)
35.54	2.5261	50.0	(1,-1,0,3)
35.95	2.4984	30.5	(0,0,0,6)
39.04	2.3072	1.5	(1,0,-1,4)
43.19	2.0947	4.0	(1,0,-1,5)
43.19	2.0947	2.0	(1,-1,0,5)
47.86	1.9005	15.7	(1,0,-1,6)
47.86	1.9005	7.9	(1,-1,0,6)
48.59	1.8738	1.1	(0,0,0,8)
52.98	1.7285	3.1	(1,0,-1,7)
52.98	1.7285	1.5	(1,-1,0,7)
54.27	1.6904	10.3	(1,1,-2,0)
54.27	1.6904	20.6	(2,-1,-1,0)
55.75	1.6490	1.2	(1,1,-2,2)
55.75	1.6490	2.4	(2,-1,-1,2)
60.04	1.5409	1.5	(1,1,-2,4)

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Energy Properties

Formation Energy/atom

-0.76184

eV/atom

Energy/atom

-27.91837

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.9184

eV/atom

Volume/atom

18.55

Å³

c/a Ratio

4.4341

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

115.186

GPa

G_VRH

77.680

GPa

Young's Modulus E

190.268

GPa

Poisson Ratio ν

0.225

Pugh Ratio K/G

1.483

Vickers Hardness Est.

13.095

GPa

Ductility

Ductile

Anisotropy

0.146

Lame λ

63.399

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.500

Element Family

4d-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

0.2706

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.530%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5006

smaller = more stable mixing

VEC

3.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-69.128

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

Zr-based Alloy

Matrix Element

Zr · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1460

Homogeneous Poisson ν

0.2250

Debye Temperature

367.2

Sound Velocity

3,265.4

m/s

Homogeneity

0.2250

Related Tasks

Related computation task IDs (5)

aaadmlzf aaadsomj aaaemegr aaaeuiju aaafjkgy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025524

Reference Citation

The crystal structure and related material properties of Zr2TlC were obtained from the Materials Project database (MP-ID: mp-1025524, 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_Zr2TlC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.38071908
_cell_length_b   3.38071908
_cell_length_c   14.99041902
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99997030
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TlC
_chemical_formula_sum   'Zr4 Tl2 C2'
_cell_volume   148.37567382
_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
  Zr  Zr0  1  0.66666700  0.33333300  0.41799089  1.0
  Zr  Zr1  1  0.33333300  0.66666700  0.58200911  1.0
  Zr  Zr2  1  0.33333300  0.66666700  0.91799089  1.0
  Zr  Zr3  1  0.66666700  0.33333300  0.08200911  1.0
  Tl  Tl4  1  0.66666700  0.33333300  0.75000000  1.0
  Tl  Tl5  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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