CaTl2Cd

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-984769 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

CaTl2Cd

MP-ID

mp-984769

Elements

Sites

Density

8.4319

g/cm³

Volume

110.53

Å³

Cell a

5.3868

Cell b

5.3868

Cell c

5.3868

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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 13)

2θ	d (Å)	I	hkl
20.19	4.3983	3.8	(1,1,1)
23.35	3.8091	22.2	(1,1,0)
33.26	2.6934	100.0	(2,1,1)
39.22	2.2970	2.2	(2,2,1)
41.04	2.1992	7.2	(2,2,2)
47.75	1.9045	18.2	(2,2,0)
53.82	1.7035	10.4	(3,2,1)
59.44	1.5550	37.6	(2,-1,-1)
69.84	1.3467	11.6	(4,2,2)
74.77	1.2697	5.2	(4,3,3)
79.59	1.2045	16.2	(4,3,1)
84.33	1.1485	3.1	(4,4,2)
89.03	1.0996	4.2	(4,4,4)

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Energy Properties

Formation Energy/atom

-0.21536

eV/atom

Energy/atom

-2.14250

eV/atom

Energy above Hull

0.0254

eV/atom

Uncorrected Energy

-2.1425

eV/atom

Volume/atom

27.63

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tl · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

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

0.2061

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.527%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2800

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.026

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.452

Family

Tl-rich Multi-Component

Matrix Element

Tl · 0.500

Related Tasks

Related computation task IDs (5)

aaadhqcj aaadmfkb aaadwdyc aaaeovew aaafciea

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-984769

Reference Citation

The crystal structure and related material properties of CaTl2Cd were obtained from the Materials Project database (MP-ID: mp-984769, 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_CaTl2Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38682855
_cell_length_b   5.38682855
_cell_length_c   5.38682855
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTl2Cd
_chemical_formula_sum   'Ca1 Tl2 Cd1'
_cell_volume   110.53109255
_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
  Ca  Ca0  1  0.50000000  0.50000000  0.50000000  1.0
  Tl  Tl1  1  0.25000000  0.25000000  0.25000000  1.0
  Tl  Tl2  1  0.75000000  0.75000000  0.75000000  1.0
  Cd  Cd3  1  0.00000000  0.00000000  0.00000000  1.0

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