BaCeMg6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1017457 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

BaCeMg6

MP-ID

mp-1017457

Elements

Sites

Density

3.0765

g/cm³

Volume

456.92

Å³

Cell a

5.4021

Cell b

7.0519

Cell c

11.9944

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
14.77	5.9972	52.0	(0,0,2)
16.41	5.4021	46.5	(1,0,0)
22.15	4.0138	52.4	(1,0,2)
25.26	3.5260	17.2	(0,2,0)
29.38	3.0395	38.2	(0,2,2)
29.80	2.9986	20.5	(0,0,4)
30.27	2.9527	21.3	(1,2,0)
33.17	2.7010	32.0	(2,0,0)
33.84	2.6490	100.0	(1,2,2)
34.20	2.6218	45.2	(1,0,4)
36.48	2.4628	11.7	(2,0,2)
39.45	2.2843	13.3	(0,2,4)
42.14	2.1442	8.8	(2,2,0)
42.99	2.1039	12.7	(1,2,4)
44.89	2.0190	23.7	(2,2,2)
45.18	2.0069	12.9	(2,0,4)
45.37	1.9991	3.3	(0,0,6)
48.56	1.8748	6.6	(1,0,6)
50.70	1.8007	2.6	(3,0,0)
51.86	1.7630	8.6	(0,4,0)
52.46	1.7442	11.6	(2,2,4)
52.63	1.7390	15.7	(0,2,6)
53.10	1.7246	5.0	(3,0,2)
54.23	1.6914	3.7	(0,4,2)

Get direct link

Energy Properties

Formation Energy/atom

0.16935

eV/atom

Energy/atom

-2.03550

eV/atom

Energy above Hull

0.2019

eV/atom

Uncorrected Energy

-2.0355

eV/atom

Volume/atom

28.56

Å³

c/a Ratio

2.2203

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.4011

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005250

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

0.9691

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.103%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1440

smaller = more stable mixing

VEC

2.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.654

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacgctb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017457

Reference Citation

The crystal structure and related material properties of BaCeMg6 were obtained from the Materials Project database (MP-ID: mp-1017457, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_BaCeMg6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.40206900
_cell_length_b   7.05189000
_cell_length_c   11.99441000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCeMg6
_chemical_formula_sum   'Ba2 Ce2 Mg12'
_cell_volume   456.92460641
_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
  Ba  Ba0  1  0.50000000  0.50000000  0.83447800  1.0
  Ba  Ba1  1  0.50000000  0.00000000  0.33447800  1.0
  Ce  Ce2  1  0.50000000  0.50000000  0.33908600  1.0
  Ce  Ce3  1  0.50000000  0.00000000  0.83908600  1.0
  Mg  Mg4  1  0.50000000  0.25313900  0.08244700  1.0
  Mg  Mg5  1  0.50000000  0.74686100  0.08244700  1.0
  Mg  Mg6  1  0.00000000  0.23445000  0.92697900  1.0
  Mg  Mg7  1  0.00000000  0.76555000  0.92697900  1.0
  Mg  Mg8  1  0.00000000  0.50000000  0.16049700  1.0
  Mg  Mg9  1  0.00000000  0.50000000  0.64709100  1.0
  Mg  Mg10  1  0.50000000  0.75313900  0.58244700  1.0
  Mg  Mg11  1  0.50000000  0.24686100  0.58244700  1.0
  Mg  Mg12  1  0.00000000  0.73445000  0.42697900  1.0
  Mg  Mg13  1  0.00000000  0.26555000  0.42697900  1.0
  Mg  Mg14  1  0.00000000  0.00000000  0.66049700  1.0
  Mg  Mg15  1  0.00000000  0.00000000  0.14709100  1.0

Get direct link