CeMg6Bi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1017498 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CeMg6Bi

MP-ID

mp-1017498

Elements

Sites

Density

3.9654

g/cm³

Volume

414.51

Å³

Cell a

5.3441

Cell b

6.4431

Cell c

12.0385

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
14.72	6.0193	82.8	(0,0,2)
15.60	5.6807	7.0	(0,1,1)
16.59	5.3441	67.6	(1,0,0)
22.25	3.9963	73.3	(1,0,2)
22.85	3.8924	6.6	(1,1,1)
26.16	3.4062	2.4	(0,1,3)
27.69	3.2216	20.5	(0,2,0)
29.68	3.0096	23.7	(0,0,4)
31.14	2.8724	3.2	(1,1,3)
31.50	2.8403	45.5	(0,2,2)
32.45	2.7590	27.4	(1,2,0)
33.54	2.6720	36.6	(2,0,0)
34.19	2.6224	60.3	(1,0,4)
35.80	2.5081	100.0	(1,2,2)
36.80	2.4422	18.7	(2,0,2)
37.19	2.4179	2.0	(2,1,1)
41.04	2.1992	16.0	(0,2,4)
43.02	2.1024	1.5	(2,1,3)
43.56	2.0779	1.4	(1,1,5)
44.03	2.0567	12.1	(2,2,0)
44.55	2.0338	21.3	(1,2,4)
45.19	2.0064	5.8	(0,0,6)
45.39	1.9982	15.0	(2,0,4)
46.17	1.9660	1.1	(1,3,1)

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Energy Properties

Formation Energy/atom

-0.03015

eV/atom

Energy/atom

-2.48137

eV/atom

Energy above Hull

0.1726

eV/atom

Uncorrected Energy

-2.4814

eV/atom

Volume/atom

25.91

Å³

c/a Ratio

2.2527

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9529

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004710

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

0.3674

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.068%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2516

smaller = more stable mixing

VEC

2.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.879

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.714

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacgctn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017498

Reference Citation

The crystal structure and related material properties of CeMg6Bi were obtained from the Materials Project database (MP-ID: mp-1017498, 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_CeMg6Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34405500
_cell_length_b   6.44309800
_cell_length_c   12.03849500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeMg6Bi
_chemical_formula_sum   'Ce2 Mg12 Bi2'
_cell_volume   414.51271123
_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  0.50000000  0.67155300  1.0
  Ce  Ce1  1  0.50000000  0.00000000  0.17155300  1.0
  Mg  Mg2  1  0.50000000  0.74720000  0.91937100  1.0
  Mg  Mg3  1  0.50000000  0.25280000  0.91937100  1.0
  Mg  Mg4  1  0.00000000  0.25366700  0.57382300  1.0
  Mg  Mg5  1  0.00000000  0.74633300  0.57382300  1.0
  Mg  Mg6  1  0.00000000  0.50000000  0.83671000  1.0
  Mg  Mg7  1  0.00000000  0.00000000  0.83760600  1.0
  Mg  Mg8  1  0.50000000  0.24720000  0.41937100  1.0
  Mg  Mg9  1  0.50000000  0.75280000  0.41937100  1.0
  Mg  Mg10  1  0.00000000  0.75366700  0.07382300  1.0
  Mg  Mg11  1  0.00000000  0.24633300  0.07382300  1.0
  Mg  Mg12  1  0.00000000  0.00000000  0.33671000  1.0
  Mg  Mg13  1  0.00000000  0.50000000  0.33760600  1.0
  Bi  Bi14  1  0.50000000  0.00000000  0.66774000  1.0
  Bi  Bi15  1  0.50000000  0.50000000  0.16774000  1.0

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