CeMg6Sb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1017454 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CeMg6Sb

MP-ID

mp-1017454

Elements

Sites

Density

3.4143

g/cm³

Volume

396.58

Å³

Cell a

5.2746

Cell b

6.3102

Cell c

11.9152

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
14.87	5.9576	67.1	(0,0,2)
16.81	5.2746	54.9	(1,0,0)
22.51	3.9492	59.3	(1,0,2)
28.29	3.1551	15.9	(0,2,0)
30.00	2.9788	20.5	(0,0,4)
32.10	2.7882	42.8	(0,2,2)
33.08	2.7076	21.1	(1,2,0)
33.99	2.6373	38.9	(2,0,0)
34.58	2.5938	64.3	(1,0,4)
36.45	2.4650	100.0	(1,2,2)
37.29	2.4116	14.3	(2,0,2)
41.70	2.1660	12.3	(0,2,4)
44.79	2.0235	9.1	(2,2,0)
45.26	2.0036	15.8	(1,2,4)
45.69	1.9859	4.5	(0,0,6)
45.96	1.9746	12.5	(2,0,4)
47.45	1.9160	28.5	(2,2,2)
49.01	1.8585	6.5	(1,0,6)
52.01	1.7582	2.9	(3,0,0)
54.41	1.6863	5.4	(3,0,2)
54.61	1.6807	18.8	(0,2,6)
54.85	1.6738	11.0	(2,2,4)
57.56	1.6013	9.2	(1,2,6)
58.15	1.5864	4.4	(2,0,6)

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Energy Properties

Formation Energy/atom

-0.09430

eV/atom

Energy/atom

-2.57540

eV/atom

Energy above Hull

0.1938

eV/atom

Uncorrected Energy

-2.5514

eV/atom

Volume/atom

24.79

Å³

c/a Ratio

2.2590

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.7668

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004460

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

0.000

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

0.3020

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.345%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2612

smaller = more stable mixing

VEC

2.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.013

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.699

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacgctk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017454

Reference Citation

The crystal structure and related material properties of CeMg6Sb were obtained from the Materials Project database (MP-ID: mp-1017454, 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_CeMg6Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27458600
_cell_length_b   6.31014800
_cell_length_c   11.91519000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeMg6Sb
_chemical_formula_sum   'Ce2 Mg12 Sb2'
_cell_volume   396.57825288
_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  0.67371000  1.0
  Ce  Ce1  1  0.50000000  0.00000000  0.17371000  1.0
  Mg  Mg2  1  0.50000000  0.74813800  0.92102800  1.0
  Mg  Mg3  1  0.50000000  0.25186200  0.92102800  1.0
  Mg  Mg4  1  0.00000000  0.25091900  0.57382100  1.0
  Mg  Mg5  1  0.00000000  0.74908100  0.57382100  1.0
  Mg  Mg6  1  0.00000000  0.50000000  0.83805900  1.0
  Mg  Mg7  1  0.00000000  0.00000000  0.83166300  1.0
  Mg  Mg8  1  0.50000000  0.24813800  0.42102800  1.0
  Mg  Mg9  1  0.50000000  0.75186200  0.42102800  1.0
  Mg  Mg10  1  0.00000000  0.75091900  0.07382100  1.0
  Mg  Mg11  1  0.00000000  0.24908100  0.07382100  1.0
  Mg  Mg12  1  0.00000000  0.00000000  0.33805900  1.0
  Mg  Mg13  1  0.00000000  0.50000000  0.33166300  1.0
  Sb  Sb14  1  0.50000000  0.00000000  0.66686600  1.0
  Sb  Sb15  1  0.50000000  0.50000000  0.16686600  1.0

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