CeZnNi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079342 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

CeZnNi

MP-ID

mp-1079342

Elements

Sites

Density

8.0970

g/cm³

Volume

162.56

Å³

Cell a

7.0086

Cell b

7.0081

Cell c

3.8218

α Angle

90.00

β Angle

90.00

γ Angle

120.00

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
23.27	3.8218	14.3	(0,0,0,1)
25.42	3.5043	11.2	(2,-1,-1,0)
25.42	3.5040	11.2	(1,-2,1,0)
25.42	3.5039	11.1	(1,1,-2,0)
27.58	3.2341	3.4	(1,-1,0,1)
27.58	3.2341	3.4	(1,0,-1,1)
27.58	3.2340	3.4	(0,1,-1,1)
29.43	3.0348	19.0	(2,-2,0,0)
29.43	3.0347	19.0	(2,0,-2,0)
29.44	3.0345	19.0	(0,2,-2,0)
34.73	2.5829	100.0	(2,-1,-1,1)
34.73	2.5828	100.0	(1,-2,1,1)
34.73	2.5827	100.0	(1,1,-2,1)
37.86	2.3766	99.2	(2,-2,0,1)
37.86	2.3766	99.2	(2,0,-2,1)
37.86	2.3765	99.3	(0,2,-2,1)
39.27	2.2941	26.9	(3,-2,-1,0)
39.27	2.2941	26.9	(3,-1,-2,0)
39.27	2.2940	26.9	(2,-3,1,0)
39.28	2.2939	26.9	(2,1,-3,0)
39.28	2.2939	26.8	(1,-3,2,0)
39.28	2.2938	26.9	(1,2,-3,0)
44.80	2.0232	17.1	(3,-3,0,0)
44.80	2.0231	17.1	(3,0,-3,0)

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Energy Properties

Formation Energy/atom

-0.40390

eV/atom

Energy/atom

-4.72951

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.6101

eV/atom

Volume/atom

18.06

Å³

c/a Ratio

0.5453

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.5676

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.009640

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

0.3761

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.090%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3287

smaller = more stable mixing

VEC

8.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.240

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Ce-rich Multi-Component

Matrix Element

Ce · 0.333

Related Tasks

Related computation task IDs (5)

aaadnews aaadsxna aaaelmke aaaeucbh aaafcpum

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079342

Reference Citation

The crystal structure and related material properties of CeZnNi were obtained from the Materials Project database (MP-ID: mp-1079342, 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_CeZnNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.00858938
_cell_length_b   7.00805393
_cell_length_c   3.82181542
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00419284
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeZnNi
_chemical_formula_sum   'Ce3 Zn3 Ni3'
_cell_volume   162.55863407
_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  0.00000563  0.41710296  0.50000000  1.0
  Ce  Ce1  1  0.58291208  0.58290545  0.50000000  1.0
  Ce  Ce2  1  0.41710090  0.00000058  0.50000000  1.0
  Zn  Zn3  1  0.00001730  0.76728969  -0.00000000  1.0
  Zn  Zn4  1  0.23281638  0.23275970  0.00000000  1.0
  Zn  Zn5  1  0.76724979  -0.00005876  -0.00000000  1.0
  Ni  Ni6  1  0.33338245  0.66678253  -0.00000000  1.0
  Ni  Ni7  1  0.66656021  0.33324434  0.00000000  1.0
  Ni  Ni8  1  -0.00004474  -0.00002749  0.50000000  1.0

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