CeMg6B

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1017491 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CeMg6B

MP-ID

mp-1017491

Elements

Sites

Density

2.7662

g/cm³

Volume

178.14

Å³

Cell a

6.4870

Cell b

6.4870

Cell c

4.3488

α Angle

90.00

β Angle

90.00

γ Angle

103.24

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
14.02	6.3147	85.0	(1,0,0)
17.44	5.0851	34.0	(1,-1,0)
20.42	4.3488	23.2	(0,0,1)
22.07	4.0278	15.2	(1,1,0)
24.86	3.5816	46.1	(1,0,1)
26.98	3.3050	9.0	(1,-1,1)
28.27	3.1573	17.2	(2,0,0)
28.57	3.1247	16.5	(2,-1,0)
30.24	2.9551	21.4	(1,1,1)
34.55	2.5962	22.0	(2,1,0)
35.12	2.5550	100.0	(2,0,1)
35.30	2.5426	22.2	(2,-2,0)
35.37	2.5376	44.9	(2,-1,1)
40.47	2.2292	9.2	(2,1,1)
41.12	2.1950	6.1	(2,-2,1)
41.53	2.1744	19.8	(0,0,2)
42.02	2.1500	2.1	(3,-1,0)
42.97	2.1049	7.2	(3,0,0)
44.05	2.0559	9.7	(1,0,2)
45.02	2.0139	9.8	(2,2,0)
45.36	1.9993	5.8	(1,-1,2)
46.02	1.9722	7.7	(3,-2,0)
47.16	1.9273	10.7	(3,-1,1)
47.52	1.9134	3.8	(1,1,2)

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Energy Properties

Formation Energy/atom

0.22909

eV/atom

Energy/atom

-7.67126

eV/atom

Energy above Hull

0.3665

eV/atom

Uncorrected Energy

-7.6713

eV/atom

Volume/atom

22.27

Å³

c/a Ratio

0.6704

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.4672

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002620

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

0.125

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

0.3735

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.629%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2580

smaller = more stable mixing

VEC

2.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.332

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)

aaagjbcb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017491

Reference Citation

The crystal structure and related material properties of CeMg6B were obtained from the Materials Project database (MP-ID: mp-1017491, 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_CeMg6B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.48700285
_cell_length_b   6.48700285
_cell_length_c   4.34882679
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   103.23684845
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeMg6B
_chemical_formula_sum   'Ce1 Mg6 B1'
_cell_volume   178.14180005
_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  0.88141696  0.11858304  0.00000000  1.0
  Mg  Mg1  1  0.79785459  0.57613494  0.00000000  1.0
  Mg  Mg2  1  0.42386506  0.20214541  0.00000000  1.0
  Mg  Mg3  1  0.30861580  0.69138420  0.00000000  1.0
  Mg  Mg4  1  0.59157978  0.85558960  0.50000000  1.0
  Mg  Mg5  1  0.14441040  0.40842022  0.50000000  1.0
  Mg  Mg6  1  0.11028826  0.88971174  0.50000000  1.0
  B  B7  1  0.74197014  0.25802986  0.50000000  1.0

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