Ce2CdHg

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-985438 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ce2CdHg

MP-ID

mp-985438

Elements

Sites

Density

8.6271

g/cm³

Volume

114.18

Å³

Cell a

5.4455

Cell b

5.4455

Cell c

5.4455

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 11)

2θ	d (Å)	I	hkl
19.97	4.4463	4.3	(1,1,1)
32.90	2.7228	100.0	(2,1,1)
38.78	2.3220	2.7	(2,2,1)
47.21	1.9253	18.2	(2,2,0)
51.74	1.7668	1.3	(3,2,2)
58.74	1.5720	37.8	(3,3,2)
62.69	1.4821	1.0	(3,3,3)
68.98	1.3614	11.7	(4,2,2)
72.63	1.3017	1.0	(4,3,2)
78.56	1.2177	16.3	(4,3,1)
87.82	1.1116	4.2	(4,4,4)

Get direct link

Energy Properties

Formation Energy/atom

-0.31293

eV/atom

Energy/atom

-33.10144

eV/atom

Energy above Hull

0.0454

eV/atom

Uncorrected Energy

-3.4662

eV/atom

Volume/atom

28.55

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.6435

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.023150

μB/Å³

Elastic Properties

K_VRH

77.089

GPa

G_VRH

16.069

GPa

Young's Modulus E

45.075

GPa

Poisson Ratio ν

0.403

Pugh Ratio K/G

4.797

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

-5.030

Lame λ

66.376

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ce · 0.500

Element Family

Lanthanide

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

0.2088

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.119%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3787

smaller = more stable mixing

VEC

7.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.687

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.398

Family

Ce-rich Multi-Component

Matrix Element

Ce · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-5.0300

Homogeneous Poisson ν

0.4030

Debye Temperature

150.5

Sound Velocity

1,545.5

m/s

Homogeneity

0.4030

Related Tasks

Related computation task IDs (5)

aaadpfpw aaadvzzj aaadysff aaaeslww aaafcibd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-985438

Reference Citation

The crystal structure and related material properties of Ce2CdHg were obtained from the Materials Project database (MP-ID: mp-985438, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Ce2CdHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44553822
_cell_length_b   5.44553822
_cell_length_c   5.44553822
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce2CdHg
_chemical_formula_sum   'Ce2 Cd1 Hg1'
_cell_volume   114.18457319
_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  0.75000000  0.75000000  0.75000000  1.0
  Ce  Ce1  1  0.25000000  0.25000000  0.25000000  1.0
  Cd  Cd2  1  0.50000000  0.50000000  0.50000000  1.0
  Hg  Hg3  1  0.00000000  0.00000000  0.00000000  1.0

Get direct link