Mg14CdCuO16

High-Entropy Materials HEA

MP-ID: mp-1035240 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

Mg14CdCuO16

MP-ID

mp-1035240

Elements

Sites

Density

4.0254

g/cm³

Volume

318.56

Å³

Cell a

8.6100

Cell b

8.6100

Cell c

4.2972

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
10.27	8.6100	7.0	(1,0,0)
14.55	6.0882	32.1	(1,1,0)
20.63	4.3050	17.9	(2,0,0)
20.67	4.2972	8.8	(0,0,1)
23.10	3.8505	2.9	(2,1,0)
23.13	3.8449	2.7	(1,0,1)
25.37	3.5107	20.2	(1,1,1)
29.34	3.0441	7.7	(2,2,0)
29.37	3.0413	15.1	(2,0,1)
31.16	2.8700	1.6	(3,0,0)
31.19	2.8677	3.2	(2,1,1)
32.90	2.7227	12.8	(3,1,0)
36.16	2.4840	38.4	(2,2,1)
37.67	2.3880	1.3	(3,2,0)
37.69	2.3866	1.3	(3,0,1)
39.17	2.2999	14.4	(3,1,1)
41.97	2.1525	100.0	(4,0,0)
42.05	2.1486	50.1	(0,0,2)
43.35	2.0873	1.0	(3,2,1)
44.65	2.0294	3.4	(3,3,0)
44.73	2.0261	4.0	(1,1,2)
47.21	1.9253	3.8	(4,2,0)
47.23	1.9246	3.8	(4,0,1)
47.28	1.9225	3.9	(2,0,2)

Get direct link

Energy Properties

Formation Energy/atom

-2.75426

eV/atom

Energy/atom

-6.09968

eV/atom

Energy above Hull

0.0473

eV/atom

Uncorrected Energy

-5.7562

eV/atom

Volume/atom

9.95

Å³

c/a Ratio

0.4991

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.4476

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001410

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

0.9249

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6892

J/mol·K

Ω Parameter

2.4285

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.106%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0412

smaller = more stable mixing

VEC

3.594

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.558

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6671

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgxky aaacgxoi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1035240

Reference Citation

The crystal structure and related material properties of Mg14CdCuO16 were obtained from the Materials Project database (MP-ID: mp-1035240, 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_Mg14CdCuO16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.60997990
_cell_length_b   8.60997990
_cell_length_c   4.29715611
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14CdCuO16
_chemical_formula_sum   'Mg14 Cd1 Cu1 O16'
_cell_volume   318.55571912
_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  0.00000000  1.0
  Mg  Mg1  1  0.50000000  0.00000000  0.00000000  1.0
  Mg  Mg2  1  -0.00000000  0.24930228  0.50000000  1.0
  Mg  Mg3  1  -0.00000000  0.75069772  0.50000000  1.0
  Mg  Mg4  1  0.50000000  0.24480009  0.50000000  1.0
  Mg  Mg5  1  0.50000000  0.75519991  0.50000000  1.0
  Mg  Mg6  1  0.24930228  -0.00000000  0.50000000  1.0
  Mg  Mg7  1  0.24480009  0.50000000  0.50000000  1.0
  Mg  Mg8  1  0.75069772  0.00000000  0.50000000  1.0
  Mg  Mg9  1  0.75519991  0.50000000  0.50000000  1.0
  Mg  Mg10  1  0.24696770  0.24696770  -0.00000000  1.0
  Mg  Mg11  1  0.24696770  0.75303230  0.00000000  1.0
  Mg  Mg12  1  0.75303230  0.24696770  -0.00000000  1.0
  Mg  Mg13  1  0.75303230  0.75303230  0.00000000  1.0
  Cd  Cd14  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu15  1  -0.00000000  0.00000000  0.00000000  1.0
  O  O16  1  0.25141630  0.00000000  0.00000000  1.0
  O  O17  1  0.23476503  0.50000000  -0.00000000  1.0
  O  O18  1  0.74858370  0.00000000  -0.00000000  1.0
  O  O19  1  0.76523497  0.50000000  0.00000000  1.0
  O  O20  1  0.25032983  0.25032983  0.50000000  1.0
  O  O21  1  0.25032983  0.74967017  0.50000000  1.0
  O  O22  1  0.74967017  0.25032983  0.50000000  1.0
  O  O23  1  0.74967017  0.74967017  0.50000000  1.0
  O  O24  1  -0.00000000  0.00000000  0.50000000  1.0
  O  O25  1  -0.00000000  0.50000000  0.50000000  1.0
  O  O26  1  0.50000000  0.00000000  0.50000000  1.0
  O  O27  1  0.50000000  0.50000000  0.50000000  1.0
  O  O28  1  0.00000000  0.25141630  -0.00000000  1.0
  O  O29  1  -0.00000000  0.74858370  -0.00000000  1.0
  O  O30  1  0.50000000  0.23476503  0.00000000  1.0
  O  O31  1  0.50000000  0.76523497  -0.00000000  1.0

Get direct link