Tl2CuF4

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025338 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Tl2CuF4

MP-ID

mp-1025338

Elements

Sites

Density

7.8114

g/cm³

Volume

116.56

Å³

Cell a

4.1676

Cell b

4.1673

Cell c

7.3289

α Angle

106.49

β Angle

106.52

γ Angle

90.00

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

Packing Fraction

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
22.34	3.9804	10.5	(0,1,0)
22.34	3.9801	21.1	(1,0,0)
22.34	3.9794	10.6	(0,1,-1)
26.56	3.3556	24.5	(0,0,2)
29.28	3.0501	39.5	(0,1,1)
29.29	3.0496	78.9	(1,0,1)
29.29	3.0488	39.4	(0,1,-2)
30.33	2.9468	100.0	(1,-1,0)
33.20	2.6985	2.1	(1,1,0)
33.21	2.6979	2.0	(1,-1,1)
39.94	2.2572	1.7	(0,1,2)
39.95	2.2568	3.5	(1,0,2)
39.96	2.2563	1.8	(0,1,-3)
40.32	2.2371	16.9	(0,0,3)
40.74	2.2146	26.2	(1,1,1)
40.76	2.2139	26.3	(1,-1,2)
43.43	2.0838	25.5	(2,0,-1)
43.43	2.0837	25.5	(0,2,-1)
49.37	1.8461	2.9	(2,1,-1)
49.37	1.8461	2.9	(1,2,-1)
49.37	1.8460	2.9	(2,-1,0)
49.37	1.8459	3.0	(1,-2,1)
51.27	1.7821	11.1	(1,1,2)
51.28	1.7816	11.0	(1,-1,3)

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Energy Properties

Formation Energy/atom

-1.93794

eV/atom

Energy/atom

-4.29515

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.4170

eV/atom

Volume/atom

16.65

Å³

c/a Ratio

1.7585

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.008580

μB/Å³

Elastic Properties

K_VRH

36.339

GPa

G_VRH

9.030

GPa

Young's Modulus E

25.018

GPa

Poisson Ratio ν

0.385

Pugh Ratio K/G

4.024

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

2.119

Lame λ

30.319

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

3.9412

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

56.622%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1250

smaller = more stable mixing

VEC

5.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.785

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

F-rich Multi-Component

Matrix Element

F · 0.571

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

2.1190

Homogeneous Poisson ν

0.3850

Debye Temperature

148.8

Sound Velocity

1,214.7

m/s

Homogeneity

0.3850

Related Tasks

Related computation task IDs (5)

aaadofjt aaadurid aaaemded aaaeqdxz aaafbcxs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025338

Reference Citation

The crystal structure and related material properties of Tl2CuF4 were obtained from the Materials Project database (MP-ID: mp-1025338, 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_Tl2CuF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.16758004
_cell_length_b   4.16734275
_cell_length_c   7.32886000
_cell_angle_alpha   106.49397370
_cell_angle_beta   106.51859780
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2CuF4
_chemical_formula_sum   'Tl2 Cu1 F4'
_cell_volume   116.55860173
_cell_formula_units_Z   1
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
  Tl  Tl0  1  0.35542284  0.35511520  0.71084769  1.0
  Tl  Tl1  1  0.64457716  0.64488480  0.28915231  1.0
  Cu  Cu2  1  0.00000000  0.00000000  0.00000000  1.0
  F  F3  1  0.14113094  0.14090053  0.28226089  1.0
  F  F4  1  0.85886906  0.85909947  0.71773911  1.0
  F  F5  1  0.00000000  0.50000000  0.00000000  1.0
  F  F6  1  0.50000000  0.00000000  0.00000000  1.0

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