CeMg6W

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021211 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CeMg6W

MP-ID

mp-1021211

Elements

Sites

Density

4.4147

g/cm³

Volume

353.41

Å³

Cell a

5.1694

Cell b

5.7908

Cell c

11.8059

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
15.01	5.9029	100.0	(0,0,2)
17.05	5.1991	4.9	(0,1,1)
17.15	5.1694	70.4	(1,0,0)
22.87	3.8890	68.1	(1,0,2)
24.28	3.6658	2.0	(1,1,1)
27.40	3.2549	1.6	(0,1,3)
30.28	2.9515	22.9	(0,0,4)
30.88	2.8954	17.2	(0,2,0)
32.51	2.7544	2.4	(1,1,3)
34.50	2.5995	43.6	(0,2,2)
34.71	2.5847	39.7	(2,0,0)
35.01	2.5631	69.0	(1,0,4)
35.54	2.5262	23.7	(1,2,0)
38.00	2.3677	20.9	(2,0,2)
38.77	2.3224	90.1	(1,2,2)
38.91	2.3145	1.3	(2,1,1)
43.80	2.0669	12.6	(0,2,4)
45.02	2.0137	2.5	(1,1,5)
46.13	1.9677	4.9	(0,0,6)
46.71	1.9445	14.0	(2,0,4)
47.13	1.9282	10.9	(2,2,0)
47.37	1.9192	22.2	(1,2,4)
49.57	1.8389	10.4	(1,0,6)
49.75	1.8329	31.0	(2,2,2)

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Energy Properties

Formation Energy/atom

0.26709

eV/atom

Energy/atom

-13.13594

eV/atom

Energy above Hull

0.3045

eV/atom

Uncorrected Energy

-3.2713

eV/atom

Volume/atom

22.09

Å³

c/a Ratio

2.2838

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.5895

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001670

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

1.0306

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.185%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3616

smaller = more stable mixing

VEC

2.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.641

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)

aaacgddf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021211

Reference Citation

The crystal structure and related material properties of CeMg6W were obtained from the Materials Project database (MP-ID: mp-1021211, 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_CeMg6W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16943700
_cell_length_b   5.79083700
_cell_length_c   11.80588800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeMg6W
_chemical_formula_sum   'Ce2 Mg12 W2'
_cell_volume   353.41359062
_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  0.00000000  0.17762400  1.0
  Ce  Ce1  1  0.50000000  0.50000000  0.67762400  1.0
  Mg  Mg2  1  0.50000000  0.25014100  0.42572200  1.0
  Mg  Mg3  1  0.50000000  0.74985900  0.42572200  1.0
  Mg  Mg4  1  0.00000000  0.73985200  0.08162600  1.0
  Mg  Mg5  1  0.00000000  0.26014800  0.08162600  1.0
  Mg  Mg6  1  0.00000000  0.00000000  0.33630400  1.0
  Mg  Mg7  1  0.00000000  0.50000000  0.30310500  1.0
  Mg  Mg8  1  0.50000000  0.75014100  0.92572200  1.0
  Mg  Mg9  1  0.50000000  0.24985900  0.92572200  1.0
  Mg  Mg10  1  0.00000000  0.23985200  0.58162600  1.0
  Mg  Mg11  1  0.00000000  0.76014800  0.58162600  1.0
  Mg  Mg12  1  0.00000000  0.50000000  0.83630400  1.0
  Mg  Mg13  1  0.00000000  0.00000000  0.80310500  1.0
  W  W14  1  0.50000000  0.50000000  0.16826900  1.0
  W  W15  1  0.50000000  0.00000000  0.66826900  1.0

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