CeHgPd

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079310 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

CeHgPd

MP-ID

mp-1079310

Elements

Sites

Density

10.6486

g/cm³

Volume

209.17

Å³

Cell a

7.8057

Cell b

7.8079

Cell c

3.9634

α Angle

90.00

β Angle

90.00

γ Angle

120.01

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

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 24)

2θ	d (Å)	I	hkl
13.09	6.7612	4.9	(0,1,-1,0)
13.09	6.7612	4.9	(1,-1,0,0)
13.10	6.7594	4.9	(1,0,-1,0)
22.43	3.9634	18.8	(0,0,0,1)
22.78	3.9039	5.1	(1,-2,1,0)
22.78	3.9029	5.1	(1,1,-2,0)
22.78	3.9029	5.1	(2,-1,-1,0)
32.18	2.7813	99.9	(1,-2,1,1)
32.19	2.7809	100.0	(1,1,-2,1)
32.19	2.7809	100.0	(2,-1,-1,1)
34.88	2.5721	61.4	(0,2,-2,1)
34.88	2.5721	61.4	(2,-2,0,1)
34.89	2.5717	61.5	(2,0,-2,1)
35.11	2.5557	25.0	(1,-3,2,0)
35.11	2.5557	25.2	(2,-3,1,0)
35.12	2.5552	25.1	(1,2,-3,0)
35.12	2.5552	25.0	(3,-2,-1,0)
35.12	2.5549	24.9	(2,1,-3,0)
35.12	2.5549	25.1	(3,-1,-2,0)
40.01	2.2537	37.1	(0,3,-3,0)
40.01	2.2537	37.1	(3,-3,0,0)
40.02	2.2531	37.1	(3,0,-3,0)
42.07	2.1479	14.6	(1,-3,2,1)
42.07	2.1479	14.6	(2,-3,1,1)

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Energy Properties

Formation Energy/atom

-0.60989

eV/atom

Energy/atom

-4.41872

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.1036

eV/atom

Volume/atom

23.24

Å³

c/a Ratio

0.5078

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.6681

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.017540

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

0.1874

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.783%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4691

smaller = more stable mixing

VEC

8.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-50.844

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.390

Family

Ce-rich Multi-Component

Matrix Element

Ce · 0.333

Related Tasks

Related computation task IDs (5)

aaadncci aaadsufs aaaeklqa aaaeucgx aaafcpse

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079310

Reference Citation

The crystal structure and related material properties of CeHgPd were obtained from the Materials Project database (MP-ID: mp-1079310, 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_CeHgPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.80573158
_cell_length_b   7.80784897
_cell_length_c   3.96341113
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00830831
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeHgPd
_chemical_formula_sum   'Ce3 Hg3 Pd3'
_cell_volume   209.17434022
_cell_formula_units_Z   3
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  0.39954316  0.39980377  0.50000000  1.0
  Ce  Ce1  1  0.60018094  -0.00024227  0.50000000  1.0
  Ce  Ce2  1  0.00022968  0.60043685  0.50000000  1.0
  Hg  Hg3  1  0.73768436  0.73754207  0.00000000  1.0
  Hg  Hg4  1  0.26243163  0.00012171  -0.00000000  1.0
  Hg  Hg5  1  -0.00006319  0.26233580  -0.00000000  1.0
  Pd  Pd6  1  0.66680541  0.33340888  0.00000000  1.0
  Pd  Pd7  1  0.33318602  0.66669784  0.00000000  1.0
  Pd  Pd8  1  0.00000300  -0.00010364  0.50000000  1.0

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