Mg14FeCoO16

High-Entropy Materials HEA

MP-ID: mp-1035743 · Space group: Pmmm (#47)

Materials Project API

Basic Information

Formula

Mg14FeCoO16

MP-ID

mp-1035743

Elements

Sites

Density

3.7916

g/cm³

Volume

311.40

Å³

Cell a

8.5526

Cell b

8.5206

Cell c

4.2733

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
10.34	8.5526	27.0	(1,0,0)
20.77	4.2763	6.1	(2,0,0)
20.79	4.2733	6.0	(0,0,1)
20.85	4.2603	6.1	(0,2,0)
23.27	3.8227	8.6	(1,0,1)
23.33	3.8134	8.6	(1,2,0)
29.55	3.0227	5.0	(2,0,1)
29.60	3.0181	5.0	(2,2,0)
29.61	3.0171	5.0	(0,2,1)
31.38	2.8509	2.3	(3,0,0)
31.44	2.8452	8.1	(1,2,1)
36.45	2.4652	54.3	(2,2,1)
37.94	2.3716	2.9	(3,0,1)
37.98	2.3693	3.0	(3,2,0)
42.27	2.1382	100.0	(4,0,0)
42.30	2.1366	100.0	(0,0,2)
42.44	2.1301	98.4	(0,4,0)
43.67	2.0729	1.6	(1,0,2)
43.68	2.0721	3.6	(3,2,1)
43.80	2.0670	1.5	(1,4,0)
47.55	1.9122	1.2	(4,0,1)
47.57	1.9113	1.2	(2,0,2)
47.58	1.9110	1.2	(4,2,0)
47.61	1.9099	1.2	(0,2,2)

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Energy Properties

Formation Energy/atom

-2.77845

eV/atom

Energy/atom

-6.45337

eV/atom

Energy above Hull

0.0542

eV/atom

Uncorrected Energy

-5.9882

eV/atom

Volume/atom

9.73

Å³

c/a Ratio

0.4996

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.022480

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

2.9410

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.990%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0388

smaller = more stable mixing

VEC

3.406

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.420

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6671

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgyeh aaacgyjj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1035743

Reference Citation

The crystal structure and related material properties of Mg14FeCoO16 were obtained from the Materials Project database (MP-ID: mp-1035743, 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_Mg14FeCoO16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.55262012
_cell_length_b   8.52055213
_cell_length_c   4.27325057
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14FeCoO16
_chemical_formula_sum   'Mg14 Fe1 Co1 O16'
_cell_volume   311.40478356
_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  0.25582839  0.50000000  1.0
  Mg  Mg3  1  0.00000000  0.74417161  0.50000000  1.0
  Mg  Mg4  1  0.50000000  0.25147164  0.50000000  1.0
  Mg  Mg5  1  0.50000000  0.74852836  0.50000000  1.0
  Mg  Mg6  1  0.25193446  0.00000000  0.50000000  1.0
  Mg  Mg7  1  0.24776316  0.50000000  0.50000000  1.0
  Mg  Mg8  1  0.74806554  0.00000000  0.50000000  1.0
  Mg  Mg9  1  0.75223684  0.50000000  0.50000000  1.0
  Mg  Mg10  1  0.24977777  0.25353926  0.00000000  1.0
  Mg  Mg11  1  0.24977777  0.74646074  0.00000000  1.0
  Mg  Mg12  1  0.75022223  0.25353926  0.00000000  1.0
  Mg  Mg13  1  0.75022223  0.74646074  -0.00000000  1.0
  Fe  Fe14  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co15  1  0.00000000  0.50000000  0.00000000  1.0
  O  O16  1  0.24977804  0.00000000  0.00000000  1.0
  O  O17  1  0.25834501  0.50000000  0.00000000  1.0
  O  O18  1  0.75022196  0.00000000  0.00000000  1.0
  O  O19  1  0.74165499  0.50000000  0.00000000  1.0
  O  O20  1  0.24892618  0.24895916  0.50000000  1.0
  O  O21  1  0.24892618  0.75104084  0.50000000  1.0
  O  O22  1  0.75107382  0.24895916  0.50000000  1.0
  O  O23  1  0.75107382  0.75104084  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  0.24006545  -0.00000000  1.0
  O  O29  1  0.00000000  0.75993455  0.00000000  1.0
  O  O30  1  0.50000000  0.24774571  0.00000000  1.0
  O  O31  1  0.50000000  0.75225429  -0.00000000  1.0

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