CeMg6C

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021162 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CeMg6C

MP-ID

mp-1021162

Elements

Sites

Density

2.7745

g/cm³

Volume

178.33

Å³

Cell a

7.0653

Cell b

7.0653

Cell c

4.9239

α Angle

90.00

β Angle

90.00

γ Angle

133.49

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
13.64	6.4912	50.8	(1,-1,0)
17.30	5.1261	93.5	(1,0,0)
18.02	4.9239	28.5	(0,0,1)
22.67	3.9230	27.8	(1,-1,1)
25.08	3.5511	100.0	(1,0,1)
26.06	3.4195	38.1	(2,-1,0)
27.48	3.2456	9.9	(2,-2,0)
31.86	2.8086	71.8	(2,-1,1)
32.08	2.7897	6.9	(1,1,0)
33.06	2.7099	96.8	(2,-2,1)
35.01	2.5630	47.7	(2,0,0)
36.50	2.4620	46.1	(0,0,2)
37.04	2.4272	9.2	(1,1,1)
38.23	2.3541	29.9	(3,-2,0)
39.13	2.3020	7.8	(1,-1,2)
39.64	2.2735	84.1	(2,0,1)
40.65	2.2193	22.5	(1,0,2)
41.75	2.1637	1.5	(3,-3,0)
42.57	2.1238	17.3	(3,-2,1)
42.74	2.1156	5.8	(3,-1,0)
45.39	1.9980	17.1	(2,-1,2)
45.81	1.9809	5.6	(3,-3,1)
46.29	1.9615	4.9	(2,-2,2)
46.73	1.9438	6.0	(3,-1,1)

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Energy Properties

Formation Energy/atom

0.37849

eV/atom

Energy/atom

-7.84697

eV/atom

Energy above Hull

0.4762

eV/atom

Uncorrected Energy

-2.6782

eV/atom

Volume/atom

22.29

Å³

c/a Ratio

0.6969

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.3455

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001940

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

0.3172

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.494%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4237

smaller = more stable mixing

VEC

2.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.132

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.629

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaadxvsb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021162

Reference Citation

The crystal structure and related material properties of CeMg6C were obtained from the Materials Project database (MP-ID: mp-1021162, 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_CeMg6C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.06527881
_cell_length_b   7.06527881
_cell_length_c   4.92394100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   133.48726172
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeMg6C
_chemical_formula_sum   'Ce1 Mg6 C1'
_cell_volume   178.33035056
_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  0.80838900  0.19161100  0.50000000  1.0
  Mg  Mg1  1  0.30349200  0.20377300  0.50000000  1.0
  Mg  Mg2  1  0.79622700  0.69650800  0.50000000  1.0
  Mg  Mg3  1  0.17747200  0.33363700  0.00000000  1.0
  Mg  Mg4  1  0.66636300  0.82252800  0.00000000  1.0
  Mg  Mg5  1  0.64762200  0.35237800  0.00000000  1.0
  Mg  Mg6  1  0.20441900  0.79558100  0.00000000  1.0
  C  C7  1  0.39602400  0.60397600  0.50000000  1.0

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