CeMg6Nb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1017460 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CeMg6Nb

MP-ID

mp-1017460

Elements

Sites

Density

3.5135

g/cm³

Volume

179.05

Å³

Cell a

6.5743

Cell b

5.8691

Cell c

5.1857

α Angle

90.00

β Angle

90.00

γ Angle

116.51

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
15.06	5.8830	78.7	(1,0,0)
16.88	5.2520	4.8	(1,-1,0)
17.10	5.1857	56.6	(0,0,1)
22.86	3.8901	54.5	(1,0,1)
24.12	3.6900	6.9	(1,-1,1)
27.35	3.2609	1.8	(2,-1,0)
30.39	2.9415	20.6	(2,0,0)
30.46	2.9346	14.0	(1,-2,0)
32.43	2.7605	2.1	(2,-1,1)
32.43	2.7605	2.1	(1,1,1)
34.14	2.6260	43.5	(2,-2,0)
34.59	2.5928	44.9	(0,0,2)
35.07	2.5585	75.9	(2,0,1)
35.14	2.5540	18.9	(1,-2,1)
37.92	2.3726	16.1	(1,0,2)
38.42	2.3427	100.0	(2,-2,1)
38.73	2.3249	1.4	(1,-1,2)
41.34	2.1842	2.0	(3,-1,0)
43.56	2.0775	9.8	(3,-2,0)
44.65	2.0295	1.0	(2,-1,2)
46.30	1.9610	3.8	(3,0,0)
46.70	1.9451	12.4	(2,0,2)
46.75	1.9431	8.5	(1,-2,2)
47.13	1.9285	8.6	(3,-2,1)

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Energy Properties

Formation Energy/atom

0.20790

eV/atom

Energy/atom

-3.01973

eV/atom

Energy above Hull

0.2103

eV/atom

Uncorrected Energy

-3.0197

eV/atom

Volume/atom

22.38

Å³

c/a Ratio

0.7888

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.4755

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002660

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

1.0556

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.219%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1219

smaller = more stable mixing

VEC

2.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.776

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.688

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacfxdc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017460

Reference Citation

The crystal structure and related material properties of CeMg6Nb were obtained from the Materials Project database (MP-ID: mp-1017460, 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_CeMg6Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.57429073
_cell_length_b   5.86914128
_cell_length_c   5.18564905
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   116.51107383
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeMg6Nb
_chemical_formula_sum   'Ce1 Mg6 Nb1'
_cell_volume   179.05065519
_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  0.14809180  0.32404540  0.25000000  1.0
  Mg  Mg1  1  0.65240939  0.32730226  0.25000000  1.0
  Mg  Mg2  1  0.65240939  0.82510613  0.25000000  1.0
  Mg  Mg3  1  0.33848966  0.16148925  0.75000000  1.0
  Mg  Mg4  1  0.33848966  0.67700141  0.75000000  1.0
  Mg  Mg5  1  0.82652927  0.16326514  0.75000000  1.0
  Mg  Mg6  1  0.87862584  0.68931342  0.75000000  1.0
  Nb  Nb7  1  0.16495498  0.83247699  0.25000000  1.0

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