CeTlCd

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1018668 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

CeTlCd

MP-ID

mp-1018668

Elements

Sites

Density

9.6285

g/cm³

Volume

157.60

Å³

Cell a

5.0894

Cell b

5.0894

Cell c

7.0258

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

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 21)

2θ	d (Å)	I	hkl
23.83	3.7337	12.8	(1,0,-1,1)
25.35	3.5129	10.9	(0,0,0,2)
32.60	2.7471	100.0	(1,0,-1,2)
35.27	2.5447	94.8	(2,-1,-1,0)
43.02	2.1028	3.0	(2,0,-2,1)
43.77	2.0681	2.8	(1,0,-1,3)
43.94	2.0608	15.3	(2,-1,-1,2)
48.78	1.8668	32.3	(2,0,-2,2)
52.07	1.7565	10.4	(0,0,0,4)
56.80	1.6209	2.8	(3,-1,-2,1)
57.42	1.6049	1.4	(2,0,-2,3)
61.62	1.5052	31.9	(3,-1,-2,2)
63.30	1.4692	17.2	(3,0,-3,0)
64.46	1.4455	32.6	(2,-1,-1,4)
69.21	1.3575	1.7	(3,-1,-2,3)
69.33	1.3554	3.9	(3,0,-3,2)
74.59	1.2723	10.7	(4,-2,-2,0)
80.25	1.1963	2.6	(4,-2,-2,2)
83.79	1.1545	13.6	(4,-1,-3,2)
85.88	1.1317	6.4	(1,0,-1,6)
86.33	1.1269	15.0	(3,0,-3,4)

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Energy Properties

Formation Energy/atom

-0.33245

eV/atom

Energy/atom

-35.04076

eV/atom

Energy above Hull

0.0274

eV/atom

Uncorrected Energy

-3.2958

eV/atom

Volume/atom

26.27

Å³

c/a Ratio

1.3805

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.4790

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015730

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ce · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.2415

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.248%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2538

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.226

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.331

Family

Ce-rich Multi-Component

Matrix Element

Ce · 0.333

Related Tasks

Related computation task IDs (5)

aaadmmpf aaadscab aaaeukys aaafabap aaafjgtc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018668

Reference Citation

The crystal structure and related material properties of CeTlCd were obtained from the Materials Project database (MP-ID: mp-1018668, 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_CeTlCd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08936802
_cell_length_b   5.08936802
_cell_length_c   7.02578700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000026
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeTlCd
_chemical_formula_sum   'Ce2 Tl2 Cd2'
_cell_volume   157.59895111
_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
  Ce  Ce0  1  0.00000000  0.00000000  0.50000000  1.0
  Ce  Ce1  1  0.00000000  0.00000000  0.00000000  1.0
  Tl  Tl2  1  0.33333300  0.66666700  0.25000000  1.0
  Tl  Tl3  1  0.66666700  0.33333300  0.75000000  1.0
  Cd  Cd4  1  0.33333300  0.66666700  0.75000000  1.0
  Cd  Cd5  1  0.66666700  0.33333300  0.25000000  1.0

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