BaMg6Cd
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1016582 · Space group: Amm2 (#38)
Basic Information
Formula
BaMg6Cd
MP-ID
mp-1016582
Elements
3
Sites
16
Density
2.9900
g/cm³
Volume
439.37
ų
Cell a
5.2078
Å
Cell b
6.9114
Å
Cell c
12.2069
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 14.51 | 6.1034 | 53.6 | (0,0,2) |
| 14.73 | 6.0143 | 1.2 | (0,1,1) |
| 17.03 | 5.2078 | 41.1 | (1,0,0) |
| 22.44 | 3.9617 | 46.8 | (1,0,2) |
| 22.58 | 3.9370 | 1.6 | (1,1,1) |
| 25.78 | 3.4557 | 16.0 | (0,2,0) |
| 29.27 | 3.0517 | 20.8 | (0,0,4) |
| 29.71 | 3.0072 | 38.6 | (0,2,2) |
| 31.06 | 2.8794 | 19.0 | (1,2,0) |
| 34.05 | 2.6330 | 49.5 | (1,0,4) |
| 34.44 | 2.6042 | 100.0 | (1,2,2) |
| 34.44 | 2.6039 | 31.2 | (2,0,0) |
| 37.55 | 2.3950 | 10.7 | (2,0,2) |
| 39.13 | 2.3020 | 1.4 | (0,1,5) |
| 39.39 | 2.2875 | 11.7 | (0,2,4) |
| 43.20 | 2.0943 | 12.9 | (1,2,4) |
| 43.52 | 2.0796 | 7.8 | (2,2,0) |
| 44.53 | 2.0345 | 3.2 | (0,0,6) |
| 45.81 | 1.9808 | 11.8 | (2,0,4) |
| 46.11 | 1.9685 | 22.5 | (2,2,2) |
| 48.01 | 1.8950 | 6.0 | (1,0,6) |
| 48.67 | 1.8709 | 1.4 | (1,3,3) |
| 52.17 | 1.7532 | 16.8 | (0,2,6) |
| 52.73 | 1.7359 | 2.1 | (3,0,0) |
Energy Properties
Formation Energy/atom
0.08664
eV/atom
Energy/atom
-1.49608
eV/atom
Energy above Hull
0.1640
eV/atom
Uncorrected Energy
-1.4961
eV/atom
Volume/atom
27.46
ų
c/a Ratio
2.3440
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0071
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
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
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.639
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1016582
Reference Citation
The crystal structure and related material properties of BaMg6Cd were obtained from the Materials Project database (MP-ID: mp-1016582, 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_BaMg6Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20780200
_cell_length_b 6.91141500
_cell_length_c 12.20686800
_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 439.36522834
_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 0.66911600 1.0
Ba Ba1 1 0.50000000 0.00000000 0.16911600 1.0
Mg Mg2 1 0.50000000 0.74021100 0.92088500 1.0
Mg Mg3 1 0.50000000 0.25978900 0.92088500 1.0
Mg Mg4 1 0.00000000 0.22572200 0.57599700 1.0
Mg Mg5 1 0.00000000 0.77427800 0.57599700 1.0
Mg Mg6 1 0.00000000 0.50000000 0.84953200 1.0
Mg Mg7 1 0.00000000 0.00000000 0.83091500 1.0
Mg Mg8 1 0.50000000 0.24021100 0.42088500 1.0
Mg Mg9 1 0.50000000 0.75978900 0.42088500 1.0
Mg Mg10 1 0.00000000 0.72572200 0.07599700 1.0
Mg Mg11 1 0.00000000 0.27427800 0.07599700 1.0
Mg Mg12 1 0.00000000 0.00000000 0.34953200 1.0
Mg Mg13 1 0.00000000 0.50000000 0.33091500 1.0
Cd Cd14 1 0.50000000 0.00000000 0.65666900 1.0
Cd Cd15 1 0.50000000 0.50000000 0.15666900 1.0
