CeMg6Mo

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021167 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CeMg6Mo

MP-ID

mp-1021167

Elements

Sites

Density

3.5974

g/cm³

Volume

352.55

Å³

Cell a

5.1773

Cell b

5.7664

Cell c

11.8089

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
15.00	5.9045	85.7	(0,0,2)
17.11	5.1816	4.3	(0,1,1)
17.13	5.1773	59.7	(1,0,0)
22.84	3.8928	56.6	(1,0,2)
24.30	3.6624	6.8	(1,1,1)
27.43	3.2511	1.6	(0,1,3)
30.27	2.9522	21.2	(0,0,4)
31.02	2.8832	14.2	(0,2,0)
32.52	2.7532	4.6	(1,1,3)
34.62	2.5908	45.2	(0,2,2)
34.65	2.5887	46.9	(2,0,0)
34.99	2.5646	80.7	(1,0,4)
35.64	2.5189	19.4	(1,2,0)
37.95	2.3708	17.4	(2,0,2)
38.87	2.3169	100.0	(1,2,2)
38.89	2.3158	1.2	(2,1,1)
41.31	2.1856	2.3	(0,1,5)
43.89	2.0627	10.0	(0,2,4)
46.12	1.9682	3.7	(0,0,6)
46.67	1.9464	12.6	(2,0,4)
47.18	1.9262	8.8	(2,2,0)
47.45	1.9162	17.9	(1,2,4)
49.55	1.8397	8.6	(1,0,6)
49.79	1.8312	31.6	(2,2,2)

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Energy Properties

Formation Energy/atom

0.23535

eV/atom

Energy/atom

-3.08533

eV/atom

Energy above Hull

0.2377

eV/atom

Uncorrected Energy

-3.0853

eV/atom

Volume/atom

22.03

Å³

c/a Ratio

2.2809

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0125

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

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

0.9968

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.185%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2967

smaller = more stable mixing

VEC

2.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.287

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.670

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacgctg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021167

Reference Citation

The crystal structure and related material properties of CeMg6Mo were obtained from the Materials Project database (MP-ID: mp-1021167, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_CeMg6Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17732700
_cell_length_b   5.76638900
_cell_length_c   11.80889700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeMg6Mo
_chemical_formula_sum   'Ce2 Mg12 Mo2'
_cell_volume   352.54849658
_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  0.17755400  1.0
  Ce  Ce1  1  0.50000000  0.50000000  0.67755400  1.0
  Mg  Mg2  1  0.50000000  0.24981000  0.42563200  1.0
  Mg  Mg3  1  0.50000000  0.75019000  0.42563200  1.0
  Mg  Mg4  1  0.00000000  0.74013400  0.08091600  1.0
  Mg  Mg5  1  0.00000000  0.25986600  0.08091600  1.0
  Mg  Mg6  1  0.00000000  0.00000000  0.33664300  1.0
  Mg  Mg7  1  0.00000000  0.50000000  0.30509800  1.0
  Mg  Mg8  1  0.50000000  0.74981000  0.92563200  1.0
  Mg  Mg9  1  0.50000000  0.25019000  0.92563200  1.0
  Mg  Mg10  1  0.00000000  0.24013400  0.58091600  1.0
  Mg  Mg11  1  0.00000000  0.75986600  0.58091600  1.0
  Mg  Mg12  1  0.00000000  0.50000000  0.83664300  1.0
  Mg  Mg13  1  0.00000000  0.00000000  0.80509800  1.0
  Mo  Mo14  1  0.50000000  0.50000000  0.16760500  1.0
  Mo  Mo15  1  0.50000000  0.00000000  0.66760500  1.0

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