CeMgAg

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1080547 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

CeMgAg

MP-ID

mp-1080547

Elements

Sites

Density

5.7725

g/cm³

Volume

234.99

Å³

Cell a

7.8858

Cell b

7.8858

Cell c

4.3634

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

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
12.96	6.8293	8.5	(1,0,-1,0)
20.35	4.3634	10.5	(0,0,0,1)
22.55	3.9429	32.0	(2,-1,-1,0)
24.21	3.6769	7.4	(1,0,-1,1)
26.10	3.4146	21.3	(2,0,-2,0)
30.56	2.9254	74.5	(2,-1,-1,1)
33.32	2.6891	100.0	(2,0,-2,1)
34.75	2.5812	14.1	(3,-1,-2,0)
34.75	2.5812	7.1	(3,-2,-1,0)
39.59	2.2764	27.5	(3,0,-3,0)
40.61	2.2216	24.9	(3,-1,-2,1)
41.39	2.1817	22.7	(0,0,0,2)
46.04	1.9714	11.5	(4,-2,-2,0)
47.64	1.9089	8.5	(2,-1,-1,2)
48.03	1.8941	17.0	(4,-1,-3,0)
49.58	1.8385	7.4	(2,0,-2,2)
50.82	1.7966	1.4	(4,-2,-2,1)
52.68	1.7375	14.7	(4,-1,-3,1)
52.68	1.7375	7.3	(4,-3,-1,1)
55.12	1.6662	11.1	(3,-1,-2,2)
58.01	1.5899	1.4	(4,0,-4,1)
58.61	1.5751	16.6	(3,0,-3,2)
58.95	1.5667	2.0	(5,-2,-3,0)
62.30	1.4903	5.6	(5,-1,-4,0)

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Energy Properties

Formation Energy/atom

-0.11715

eV/atom

Energy/atom

-3.58727

eV/atom

Energy above Hull

0.0365

eV/atom

Uncorrected Energy

-3.5873

eV/atom

Volume/atom

26.11

Å³

c/a Ratio

0.5533

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0851

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013130

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

0.3320

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.351%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3459

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.583

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.405

Family

Ce-rich Multi-Component

Matrix Element

Ce · 0.333

Related Tasks

Related computation task IDs (1)

aaadarxa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1080547

Reference Citation

The crystal structure and related material properties of CeMgAg were obtained from the Materials Project database (MP-ID: mp-1080547, 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

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Raw CIF Data

# generated using pymatgen
data_CeMgAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.88576987
_cell_length_b   7.88576987
_cell_length_c   4.36336700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999892
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeMgAg
_chemical_formula_sum   'Ce3 Mg3 Ag3'
_cell_volume   234.98523630
_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  0.41599900  0.00000000  0.50000000  1.0
  Ce  Ce1  1  0.00000000  0.41599900  0.50000000  1.0
  Ce  Ce2  1  0.58400100  0.58400100  0.50000000  1.0
  Mg  Mg3  1  0.76005200  0.00000000  0.00000000  1.0
  Mg  Mg4  1  0.00000000  0.76005200  0.00000000  1.0
  Mg  Mg5  1  0.23994800  0.23994800  0.00000000  1.0
  Ag  Ag6  1  0.33333300  0.66666700  0.00000000  1.0
  Ag  Ag7  1  0.66666700  0.33333300  0.00000000  1.0
  Ag  Ag8  1  0.00000000  0.00000000  0.50000000  1.0

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