Mg14CoCuO16

High-Entropy Materials HEA

MP-ID: mp-1035635 · Space group: Pmmm (#47)

Materials Project API

Basic Information

Formula

Mg14CoCuO16

MP-ID

mp-1035635

Elements

Sites

Density

3.8674

g/cm³

Volume

308.61

Å³

Cell a

8.5039

Cell b

8.5272

Cell c

4.2558

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmmm

Point Group

mmm

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
10.40	8.5039	34.7	(1,0,0)
20.83	4.2636	7.5	(0,2,0)
20.87	4.2558	7.4	(0,0,1)
20.89	4.2520	7.4	(2,0,0)
23.34	3.8114	11.3	(1,2,0)
23.37	3.8058	10.9	(1,0,1)
29.66	3.0121	6.3	(0,2,1)
29.67	3.0107	6.4	(2,2,0)
29.70	3.0079	6.3	(2,0,1)
31.51	2.8392	10.2	(1,2,1)
31.56	2.8346	2.4	(3,0,0)
36.56	2.4578	58.1	(2,2,1)
38.12	2.3605	3.4	(3,2,0)
38.15	2.3592	3.6	(3,0,1)
42.40	2.1318	100.0	(0,4,0)
42.48	2.1279	99.6	(0,0,2)
42.52	2.1260	99.3	(4,0,0)
43.78	2.0678	2.1	(1,4,0)
43.86	2.0643	4.9	(3,2,1)
43.86	2.0643	2.2	(1,0,2)
47.71	1.9060	1.6	(0,4,1)
47.72	1.9057	1.6	(2,4,0)
47.77	1.9039	1.6	(0,2,2)
47.80	1.9029	1.6	(2,0,2)

Get direct link

Energy Properties

Formation Energy/atom

-2.77437

eV/atom

Energy/atom

-6.31270

eV/atom

Energy above Hull

0.0226

eV/atom

Uncorrected Energy

-5.9180

eV/atom

Volume/atom

9.64

Å³

c/a Ratio

0.5005

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.6527

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.008600

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

1.8844

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.987%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0377

smaller = more stable mixing

VEC

3.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.158

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6671

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgyad aaacgyfc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1035635

Reference Citation

The crystal structure and related material properties of Mg14CoCuO16 were obtained from the Materials Project database (MP-ID: mp-1035635, 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_Mg14CoCuO16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.50390111
_cell_length_b   8.52719041
_cell_length_c   4.25578602
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14CoCuO16
_chemical_formula_sum   'Mg14 Co1 Cu1 O16'
_cell_volume   308.60570165
_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  0.00000000  1.0
  Mg  Mg2  1  -0.00000000  0.25140704  0.50000000  1.0
  Mg  Mg3  1  -0.00000000  0.74859296  0.50000000  1.0
  Mg  Mg4  1  0.50000000  0.24996144  0.50000000  1.0
  Mg  Mg5  1  0.50000000  0.75003856  0.50000000  1.0
  Mg  Mg6  1  0.24808569  -0.00000000  0.50000000  1.0
  Mg  Mg7  1  0.24842228  0.50000000  0.50000000  1.0
  Mg  Mg8  1  0.75191431  -0.00000000  0.50000000  1.0
  Mg  Mg9  1  0.75157772  0.50000000  0.50000000  1.0
  Mg  Mg10  1  0.24897949  0.24963198  0.00000000  1.0
  Mg  Mg11  1  0.24897949  0.75036802  -0.00000000  1.0
  Mg  Mg12  1  0.75102051  0.24963198  0.00000000  1.0
  Mg  Mg13  1  0.75102051  0.75036802  -0.00000000  1.0
  Co  Co14  1  -0.00000000  0.50000000  0.00000000  1.0
  Cu  Cu15  1  -0.00000000  -0.00000000  0.00000000  1.0
  O  O16  1  0.25143192  -0.00000000  -0.00000000  1.0
  O  O17  1  0.25249549  0.50000000  0.00000000  1.0
  O  O18  1  0.74856808  -0.00000000  0.00000000  1.0
  O  O19  1  0.74750451  0.50000000  0.00000000  1.0
  O  O20  1  0.24911959  0.24953870  0.50000000  1.0
  O  O21  1  0.24911959  0.75046130  0.50000000  1.0
  O  O22  1  0.75088041  0.24953870  0.50000000  1.0
  O  O23  1  0.75088041  0.75046130  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  0.25953323  -0.00000000  1.0
  O  O29  1  -0.00000000  0.74046677  0.00000000  1.0
  O  O30  1  0.50000000  0.24954037  0.00000000  1.0
  O  O31  1  0.50000000  0.75045963  0.00000000  1.0

Get direct link