CePmZn2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-983559 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

CePmZn2

MP-ID

mp-983559

Elements

Sites

Density

7.1530

g/cm³

Volume

96.56

Å³

Cell a

5.1495

Cell b

5.1495

Cell c

5.1495

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 24)

2θ	d (Å)	I	hkl
24.45	3.6413	27.5	(0,1,1)
24.45	3.6413	27.5	(1,0,1)
24.45	3.6413	27.5	(1,1,0)
34.84	2.5748	100.0	(1,-1,0)
34.84	2.5748	100.0	(1,0,-1)
34.84	2.5748	100.0	(0,1,-1)
34.84	2.5748	100.0	(1,1,2)
34.84	2.5748	100.0	(1,2,1)
34.84	2.5748	100.0	(2,1,1)
43.03	2.1023	12.4	(2,0,0)
43.03	2.1023	6.2	(0,2,0)
43.03	2.1023	6.2	(2,2,2)
50.10	1.8206	35.3	(0,2,2)
50.10	1.8206	35.3	(2,0,2)
50.10	1.8206	35.3	(2,2,0)
56.51	1.6284	5.8	(1,-1,-2)
56.51	1.6284	2.9	(2,-1,1)
56.51	1.6284	2.9	(1,-1,2)
56.51	1.6284	2.9	(2,1,-1)
56.51	1.6284	2.9	(1,2,-1)
56.51	1.6284	2.9	(1,2,3)
56.51	1.6284	5.8	(2,1,3)
56.51	1.6284	2.9	(3,1,2)
56.51	1.6284	5.8	(3,2,1)

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Energy Properties

Formation Energy/atom

-0.24827

eV/atom

Energy/atom

-3.55001

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.8268

eV/atom

Volume/atom

24.14

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0521

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.010900

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 0.500

Element Family

3d-TM

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

0.6739

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.987%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2625

smaller = more stable mixing

VEC

8.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.271

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.634

Family

Zn-based Alloy

Matrix Element

Zn · 0.500

Related Tasks

Related computation task IDs (5)

aaadnubn aaadwpdg aaaektpj aaaeteea aaafczlu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-983559

Reference Citation

The crystal structure and related material properties of CePmZn2 were obtained from the Materials Project database (MP-ID: mp-983559, 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_CePmZn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14951562
_cell_length_b   5.14951630
_cell_length_c   5.14951969
_cell_angle_alpha   60.00025573
_cell_angle_beta   60.00027726
_cell_angle_gamma   60.00032223
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CePmZn2
_chemical_formula_sum   'Ce1 Pm1 Zn2'
_cell_volume   96.55779720
_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  0.24999927  0.24999927  0.24999927  1.0
  Pm  Pm1  1  0.74999993  0.74999992  0.74999992  1.0
  Zn  Zn2  1  -0.00000011  -0.00000010  -0.00000009  1.0
  Zn  Zn3  1  0.50000091  0.50000091  0.50000090  1.0

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