BaMg6Cd

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1016549 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

BaMg6Cd

MP-ID

mp-1016549

Elements

Sites

Density

2.9692

g/cm³

Volume

442.45

Å³

Cell a

5.1702

Cell b

7.0627

Cell c

12.1168

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
14.52	6.1018	80.8	(0,1,1)
14.62	6.0584	6.3	(0,0,2)
22.54	3.9446	31.3	(1,1,1)
22.61	3.9328	40.8	(1,0,2)
25.22	3.5314	17.3	(0,2,0)
25.40	3.5061	1.2	(0,1,3)
29.27	3.0509	20.3	(0,2,2)
29.49	3.0292	15.3	(0,0,4)
30.81	2.9018	38.2	(1,1,3)
34.12	2.6275	100.0	(1,2,2)
34.31	2.6136	40.4	(1,0,4)
34.70	2.5851	31.2	(2,0,0)
37.80	2.3803	15.7	(2,1,1)
37.84	2.3777	1.3	(2,0,2)
38.97	2.3110	8.2	(0,3,1)
39.18	2.2992	7.3	(0,2,4)
39.31	2.2922	11.6	(0,1,5)
42.86	2.1098	3.5	(1,3,1)
43.06	2.1008	7.6	(1,2,4)
43.38	2.0859	8.1	(2,2,0)
44.88	2.0195	3.5	(0,0,6)
46.02	1.9723	11.4	(2,2,2)
46.16	1.9664	8.7	(2,0,4)
48.07	1.8927	13.2	(1,3,3)

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Energy Properties

Formation Energy/atom

0.07867

eV/atom

Energy/atom

-1.50406

eV/atom

Energy above Hull

0.1560

eV/atom

Uncorrected Energy

-1.5041

eV/atom

Volume/atom

27.65

Å³

c/a Ratio

2.3436

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0072

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

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

0.7953

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.370%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2002

smaller = more stable mixing

VEC

3.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.856

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.645

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacfvxh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016549

Reference Citation

The crystal structure and related material properties of BaMg6Cd were obtained from the Materials Project database (MP-ID: mp-1016549, 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_BaMg6Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17015300
_cell_length_b   7.06271700
_cell_length_c   12.11681400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg6Cd
_chemical_formula_sum   'Ba2 Mg12 Cd2'
_cell_volume   442.44943129
_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  0.00000000  0.50000000  0.33085200  1.0
  Ba  Ba1  1  0.00000000  0.00000000  0.83085200  1.0
  Mg  Mg2  1  0.00000000  0.25741900  0.07967500  1.0
  Mg  Mg3  1  0.00000000  0.74258100  0.07967500  1.0
  Mg  Mg4  1  0.00000000  0.50000000  0.84033500  1.0
  Mg  Mg5  1  0.50000000  0.27757200  0.92782700  1.0
  Mg  Mg6  1  0.50000000  0.72242800  0.92782700  1.0
  Mg  Mg7  1  0.50000000  0.50000000  0.66689400  1.0
  Mg  Mg8  1  0.00000000  0.75741900  0.57967500  1.0
  Mg  Mg9  1  0.00000000  0.24258100  0.57967500  1.0
  Mg  Mg10  1  0.00000000  0.00000000  0.34033500  1.0
  Mg  Mg11  1  0.50000000  0.77757200  0.42782700  1.0
  Mg  Mg12  1  0.50000000  0.22242800  0.42782700  1.0
  Mg  Mg13  1  0.50000000  0.00000000  0.16689400  1.0
  Cd  Cd14  1  0.50000000  0.50000000  0.14691500  1.0
  Cd  Cd15  1  0.50000000  0.00000000  0.64691500  1.0

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