Mg6CrCdO8
High-Entropy Materials HEAMP-ID: mp-1033407 · Space group: P4/mmm (#123)
Basic Information
Formula
Mg6CrCdO8
MP-ID
mp-1033407
Elements
4
Sites
16
Density
4.3149
g/cm³
Volume
168.65
ų
Cell a
8.6678
Å
Cell b
4.4110
Å
Cell c
4.4110
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 10.21 | 8.6678 | 18.3 | (1,0,0) |
| 20.13 | 4.4110 | 43.1 | (0,1,0) |
| 20.49 | 4.3339 | 21.0 | (2,0,0) |
| 22.62 | 3.9313 | 14.9 | (1,1,0) |
| 28.62 | 3.1191 | 18.2 | (0,1,1) |
| 28.88 | 3.0914 | 36.0 | (2,1,0) |
| 30.46 | 2.9348 | 8.1 | (1,1,1) |
| 30.95 | 2.8893 | 3.4 | (3,0,0) |
| 35.46 | 2.5316 | 54.0 | (2,1,1) |
| 37.20 | 2.4169 | 6.5 | (3,1,0) |
| 40.92 | 2.2055 | 100.0 | (0,2,0) |
| 41.68 | 2.1670 | 46.5 | (4,0,0) |
| 42.28 | 2.1374 | 2.8 | (1,2,0) |
| 42.66 | 2.1196 | 3.3 | (3,1,1) |
| 46.01 | 1.9727 | 9.4 | (0,2,1) |
| 46.18 | 1.9656 | 9.4 | (2,2,0) |
| 46.70 | 1.9449 | 8.6 | (4,1,0) |
| 47.26 | 1.9235 | 4.5 | (1,2,1) |
| 50.86 | 1.7954 | 13.8 | (2,2,1) |
| 51.34 | 1.7796 | 6.5 | (4,1,1) |
| 52.18 | 1.7531 | 3.1 | (3,2,0) |
| 56.48 | 1.6292 | 3.7 | (3,2,1) |
| 59.25 | 1.5595 | 29.2 | (0,2,2) |
| 59.83 | 1.5457 | 55.7 | (4,2,0) |
Energy Properties
Formation Energy/atom
-2.59406
eV/atom
Energy/atom
-6.34278
eV/atom
Energy above Hull
0.1540
eV/atom
Uncorrected Energy
-5.8743
eV/atom
Volume/atom
10.54
ų
c/a Ratio
0.5089
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.8969
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.023110
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0610
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.8208
J/mol·K
Ω Parameter
1.9947
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
44.699%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0255
smaller = more stable mixing
VEC
3.875
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.419
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7653
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1033407
Reference Citation
The crystal structure and related material properties of Mg6CrCdO8 were obtained from the Materials Project database (MP-ID: mp-1033407, 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_Mg6CrCdO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.66780488
_cell_length_b 4.41102094
_cell_length_c 4.41102094
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6CrCdO8
_chemical_formula_sum 'Mg6 Cr1 Cd1 O8'
_cell_volume 168.65039602
_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
Mg Mg0 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg2 1 0.24504739 0.00000000 0.50000000 1.0
Mg Mg3 1 0.75495261 0.00000000 0.50000000 1.0
Mg Mg4 1 0.24504739 0.50000000 0.00000000 1.0
Mg Mg5 1 0.75495261 0.50000000 0.00000000 1.0
Cr Cr6 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.23462103 0.00000000 0.00000000 1.0
O O9 1 0.76537897 0.00000000 0.00000000 1.0
O O10 1 0.25000060 0.50000000 0.50000000 1.0
O O11 1 0.74999940 0.50000000 0.50000000 1.0
O O12 1 0.00000000 0.00000000 0.50000000 1.0
O O13 1 0.50000000 0.00000000 0.50000000 1.0
O O14 1 0.00000000 0.50000000 0.00000000 1.0
O O15 1 0.50000000 0.50000000 0.00000000 1.0
