CeMg6Nb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1017452 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CeMg6Nb

MP-ID

mp-1017452

Elements

Sites

Density

3.4376

g/cm³

Volume

183.01

Å³

Cell a

6.6458

Cell b

6.6458

Cell c

4.8855

α Angle

90.00

β Angle

90.00

γ Angle

121.99

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
15.24	5.8123	39.3	(1,-1,0,0)
15.72	5.6365	100.0	(1,0,-1,0)
18.16	4.8855	2.0	(0,0,0,1)
23.79	3.7398	14.7	(1,-1,0,1)
24.11	3.6918	10.1	(1,0,-1,1)
26.85	3.3209	15.6	(2,-1,-1,0)
27.68	3.2224	13.9	(1,1,-2,0)
31.75	2.8183	44.8	(2,0,-2,0)
32.60	2.7464	23.1	(2,-1,-1,1)
35.96	2.4977	57.4	(2,-2,0,1)
36.79	2.4428	29.4	(0,0,0,2)
36.82	2.4412	56.2	(2,0,-2,1)
40.04	2.2520	7.1	(1,-1,0,2)
40.24	2.2413	19.1	(1,0,-1,2)
42.81	2.1125	4.0	(2,1,-3,0)
42.81	2.1125	4.0	(1,2,-3,0)
45.44	1.9961	18.0	(3,-2,-1,1)
45.97	1.9741	6.2	(3,-1,-2,1)
45.97	1.9741	6.2	(1,-3,2,1)
46.13	1.9677	7.1	(2,-1,-1,2)
46.66	1.9467	6.7	(1,1,-2,2)
46.85	1.9390	1.6	(2,1,-3,1)
48.45	1.8789	3.1	(3,0,-3,0)
49.37	1.8459	25.4	(2,0,-2,2)

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Energy Properties

Formation Energy/atom

0.17668

eV/atom

Energy/atom

-3.05096

eV/atom

Energy above Hull

0.1790

eV/atom

Uncorrected Energy

-3.0510

eV/atom

Volume/atom

22.88

Å³

c/a Ratio

0.7351

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

0.709

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacfxcu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017452

Reference Citation

The crystal structure and related material properties of CeMg6Nb were obtained from the Materials Project database (MP-ID: mp-1017452, 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_CeMg6Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.64578799
_cell_length_b   6.64578742
_cell_length_c   4.88550597
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   121.99039950
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeMg6Nb
_chemical_formula_sum   'Ce1 Mg6 Nb1'
_cell_volume   183.00730415
_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  0.19983149  0.30016851  0.25000000  1.0
  Mg  Mg1  1  0.18597933  0.82980254  0.25000000  1.0
  Mg  Mg2  1  0.67019746  0.31402067  0.25000000  1.0
  Mg  Mg3  1  0.66630898  0.83369102  0.25000000  1.0
  Mg  Mg4  1  0.32880351  0.68292615  0.75000000  1.0
  Mg  Mg5  1  0.81707385  0.17119649  0.75000000  1.0
  Mg  Mg6  1  0.82752542  0.67247458  0.75000000  1.0
  Nb  Nb7  1  0.30427996  0.19572004  0.75000000  1.0

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