CePmTl2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-983551 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

CePmTl2

MP-ID

mp-983551

Elements

Sites

Density

9.8355

g/cm³

Volume

117.15

Å³

Cell a

5.4923

Cell b

5.4923

Cell c

5.4923

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

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 9)

2θ	d (Å)	I	hkl
22.90	3.8836	3.1	(1,1,0)
32.61	2.7461	100.0	(2,1,1)
40.22	2.2422	1.0	(2,2,2)
46.78	1.9418	18.5	(2,2,0)
52.70	1.7368	1.5	(3,2,1)
58.19	1.5855	38.9	(3,3,2)
68.31	1.3731	12.0	(4,2,2)
77.77	1.2281	16.8	(4,3,1)
86.89	1.1211	4.3	(4,4,4)

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Energy Properties

Formation Energy/atom

-0.47552

eV/atom

Energy/atom

-42.16049

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-42.1605

eV/atom

Volume/atom

29.29

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.6199

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.005290

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

0.6285

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.225%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2475

smaller = more stable mixing

VEC

3.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.362

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.469

Family

Tl-rich Multi-Component

Matrix Element

Tl · 0.500

Related Tasks

Related computation task IDs (5)

aaadmgod aaadutiw aaaehiln aaaesmkh aaafciaw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-983551

Reference Citation

The crystal structure and related material properties of CePmTl2 were obtained from the Materials Project database (MP-ID: mp-983551, 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_CePmTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49225912
_cell_length_b   5.49225912
_cell_length_c   5.49225912
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CePmTl2
_chemical_formula_sum   'Ce1 Pm1 Tl2'
_cell_volume   117.14885790
_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
  Ce  Ce0  1  0.50000000  0.50000000  0.50000000  1.0
  Pm  Pm1  1  0.00000000  0.00000000  -0.00000000  1.0
  Tl  Tl2  1  0.25000000  0.25000000  0.25000000  1.0
  Tl  Tl3  1  0.75000000  0.75000000  0.75000000  1.0

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