CeMg6Si

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1017493 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CeMg6Si

MP-ID

mp-1017493

Elements

Sites

Density

2.7982

g/cm³

Volume

372.71

Å³

Cell a

4.8988

Cell b

5.8650

Cell c

12.9722

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

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
13.65	6.4861	62.6	(0,0,2)
16.59	5.3442	71.7	(0,1,1)
18.11	4.8988	36.9	(1,0,0)
22.75	3.9091	37.4	(1,0,2)
24.65	3.6112	73.2	(1,1,1)
25.59	3.4804	27.2	(0,1,3)
27.50	3.2431	12.9	(0,0,4)
30.48	2.9325	10.2	(0,2,0)
31.53	2.8372	66.1	(1,1,3)
33.13	2.7042	95.7	(1,0,4)
33.54	2.6721	56.9	(0,2,2)
35.68	2.5161	13.4	(1,2,0)
36.69	2.4494	47.7	(2,0,0)
37.92	2.3727	27.7	(0,1,5)
38.37	2.3458	100.0	(1,2,2)
39.32	2.2914	9.3	(2,0,2)
40.51	2.2267	16.0	(2,1,1)
41.52	2.1751	7.5	(0,2,4)
41.78	2.1620	1.5	(0,0,6)
42.33	2.1354	19.4	(1,1,5)
45.27	2.0031	11.9	(2,1,3)
45.63	1.9880	6.1	(1,2,4)
45.88	1.9780	3.8	(1,0,6)
46.46	1.9546	6.2	(2,0,4)

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Energy Properties

Formation Energy/atom

0.03430

eV/atom

Energy/atom

-2.60883

eV/atom

Energy above Hull

0.2073

eV/atom

Uncorrected Energy

-2.6177

eV/atom

Volume/atom

23.29

Å³

c/a Ratio

2.6481

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.6728

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004490

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.125

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

0.4023

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.056%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2134

smaller = more stable mixing

VEC

2.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.760

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.735

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacgcsw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017493

Reference Citation

The crystal structure and related material properties of CeMg6Si were obtained from the Materials Project database (MP-ID: mp-1017493, 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_CeMg6Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89875700
_cell_length_b   5.86503000
_cell_length_c   12.97220600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeMg6Si
_chemical_formula_sum   'Ce2 Mg12 Si2'
_cell_volume   372.70907865
_cell_formula_units_Z   2
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  0.50000000  0.50000000  0.69459900  1.0
  Ce  Ce1  1  0.50000000  0.00000000  0.19459900  1.0
  Mg  Mg2  1  0.50000000  0.75303100  0.93833000  1.0
  Mg  Mg3  1  0.50000000  0.24696900  0.93833000  1.0
  Mg  Mg4  1  0.00000000  0.25077000  0.57383600  1.0
  Mg  Mg5  1  0.00000000  0.74923000  0.57383600  1.0
  Mg  Mg6  1  0.00000000  0.50000000  0.85512700  1.0
  Mg  Mg7  1  0.00000000  0.00000000  0.79138900  1.0
  Mg  Mg8  1  0.50000000  0.25303100  0.43833000  1.0
  Mg  Mg9  1  0.50000000  0.74696900  0.43833000  1.0
  Mg  Mg10  1  0.00000000  0.75077000  0.07383600  1.0
  Mg  Mg11  1  0.00000000  0.24923000  0.07383600  1.0
  Mg  Mg12  1  0.00000000  0.00000000  0.35512700  1.0
  Mg  Mg13  1  0.00000000  0.50000000  0.29138900  1.0
  Si  Si14  1  0.50000000  0.00000000  0.63454900  1.0
  Si  Si15  1  0.50000000  0.50000000  0.13454900  1.0

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