Mg6CrCdO8

High-Entropy Materials HEA

MP-ID: mp-1033390 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

Mg6CrCdO8

MP-ID

mp-1033390

Elements

Sites

Density

4.3068

g/cm³

Volume

168.97

Å³

Cell a

8.6019

Cell b

4.4320

Cell c

4.4320

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

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
10.28	8.6019	80.9	(1,0,0)
20.03	4.4320	10.9	(0,1,0)
20.65	4.3009	20.3	(2,0,0)
22.57	3.9398	14.4	(1,1,0)
28.48	3.1339	18.2	(0,1,1)
28.93	3.0865	9.4	(2,1,0)
30.35	2.9446	30.4	(1,1,1)
31.19	2.8673	9.7	(3,0,0)
35.44	2.5329	53.3	(2,1,1)
37.35	2.4074	6.6	(3,1,0)
40.72	2.2160	100.0	(0,2,0)
42.02	2.1505	44.6	(4,0,0)
42.11	2.1460	10.9	(1,2,0)
42.74	2.1155	11.8	(3,1,1)
45.78	1.9821	2.7	(0,2,1)
46.08	1.9699	9.3	(2,2,0)
46.96	1.9348	2.3	(4,1,0)
47.05	1.9315	4.4	(1,2,1)
50.71	1.8001	4.1	(2,2,1)
51.54	1.7732	6.2	(4,1,1)
52.17	1.7534	8.2	(3,2,0)
56.44	1.6304	3.8	(3,2,1)
58.94	1.5670	29.3	(0,2,2)
59.94	1.5433	54.4	(4,2,0)

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Energy Properties

Formation Energy/atom

-2.59249

eV/atom

Energy/atom

-6.34121

eV/atom

Energy above Hull

0.1556

eV/atom

Uncorrected Energy

-5.8728

eV/atom

Volume/atom

10.56

Å³

c/a Ratio

0.5152

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9149

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.023170

μB/Å³

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

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacguru aaacguwb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1033390

Reference Citation

The crystal structure and related material properties of Mg6CrCdO8 were obtained from the Materials Project database (MP-ID: mp-1033390, 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_Mg6CrCdO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.60186119
_cell_length_b   4.43204467
_cell_length_c   4.43204467
_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   168.96653102
_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  0.50000000  0.00000000  0.00000000  1.0
  Mg  Mg1  1  0.50000000  0.50000000  0.50000000  1.0
  Mg  Mg2  1  0.25449864  0.00000000  0.50000000  1.0
  Mg  Mg3  1  0.74550136  -0.00000000  0.50000000  1.0
  Mg  Mg4  1  0.25449864  0.50000000  -0.00000000  1.0
  Mg  Mg5  1  0.74550136  0.50000000  0.00000000  1.0
  Cr  Cr6  1  -0.00000000  0.00000000  0.00000000  1.0
  Cd  Cd7  1  -0.00000000  0.50000000  0.50000000  1.0
  O  O8  1  0.24913040  -0.00000000  0.00000000  1.0
  O  O9  1  0.75086960  0.00000000  -0.00000000  1.0
  O  O10  1  0.26737531  0.50000000  0.50000000  1.0
  O  O11  1  0.73262469  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

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