KMg14CoO16

High-Entropy Materials HEA

MP-ID: mp-1035173 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

KMg14CoO16

MP-ID

mp-1035173

Elements

Sites

Density

3.5672

g/cm³

Volume

323.19

Å³

Cell a

8.6569

Cell b

8.6569

Cell c

4.3125

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 22)

2θ	d (Å)	I	hkl
10.22	8.6569	6.1	(1,0,0)
14.47	6.1214	4.8	(1,1,0)
20.52	4.3285	3.9	(2,0,0)
20.60	4.3125	1.8	(0,0,1)
22.97	3.8715	1.7	(2,1,0)
23.04	3.8601	1.3	(1,0,1)
25.26	3.5255	3.9	(1,1,1)
29.18	3.0607	1.7	(2,2,0)
29.23	3.0550	3.1	(2,0,1)
31.04	2.8809	1.1	(2,1,1)
32.71	2.7376	3.0	(3,1,0)
35.98	2.4960	24.8	(2,2,1)
38.97	2.3112	2.6	(3,1,1)
41.74	2.1642	100.0	(4,0,0)
41.90	2.1563	50.5	(0,0,2)
44.40	2.0405	1.0	(3,3,0)
54.14	1.6939	1.2	(3,1,2)
60.50	1.5304	27.8	(4,4,0)
60.62	1.5275	56.3	(4,0,2)
72.44	1.3046	10.2	(6,2,1)
72.67	1.3012	4.8	(2,2,3)
76.30	1.2480	25.0	(4,4,2)

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Energy Properties

Formation Energy/atom

-2.70969

eV/atom

Energy/atom

-6.15528

eV/atom

Energy above Hull

0.1369

eV/atom

Uncorrected Energy

-5.7606

eV/atom

Volume/atom

10.10

Å³

c/a Ratio

0.4982

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.2037

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006820

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

2.3377

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

47.150%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0708

smaller = more stable mixing

VEC

3.188

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.635

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6671

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgxij aaacgxlx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1035173

Reference Citation

The crystal structure and related material properties of KMg14CoO16 were obtained from the Materials Project database (MP-ID: mp-1035173, 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_KMg14CoO16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.65694357
_cell_length_b   8.65694357
_cell_length_c   4.31253003
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMg14CoO16
_chemical_formula_sum   'K1 Mg14 Co1 O16'
_cell_volume   323.19252342
_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
  K  K0  1  0.50000000  0.50000000  0.00000000  1.0
  Mg  Mg1  1  0.00000000  0.50000000  0.00000000  1.0
  Mg  Mg2  1  0.50000000  0.00000000  0.00000000  1.0
  Mg  Mg3  1  0.00000000  0.24900539  0.50000000  1.0
  Mg  Mg4  1  0.00000000  0.75099461  0.50000000  1.0
  Mg  Mg5  1  0.50000000  0.24222608  0.50000000  1.0
  Mg  Mg6  1  0.50000000  0.75777392  0.50000000  1.0
  Mg  Mg7  1  0.24900539  0.00000000  0.50000000  1.0
  Mg  Mg8  1  0.24222608  0.50000000  0.50000000  1.0
  Mg  Mg9  1  0.75099461  0.00000000  0.50000000  1.0
  Mg  Mg10  1  0.75777392  0.50000000  0.50000000  1.0
  Mg  Mg11  1  0.24975479  0.24975479  0.00000000  1.0
  Mg  Mg12  1  0.24975479  0.75024521  0.00000000  1.0
  Mg  Mg13  1  0.75024521  0.24975479  0.00000000  1.0
  Mg  Mg14  1  0.75024521  0.75024521  0.00000000  1.0
  Co  Co15  1  0.00000000  0.00000000  0.00000000  1.0
  O  O16  1  0.23997409  0.00000000  0.00000000  1.0
  O  O17  1  0.22488671  0.50000000  0.00000000  1.0
  O  O18  1  0.76002591  0.00000000  0.00000000  1.0
  O  O19  1  0.77511329  0.50000000  0.00000000  1.0
  O  O20  1  0.24935398  0.24935398  0.50000000  1.0
  O  O21  1  0.24935398  0.75064602  0.50000000  1.0
  O  O22  1  0.75064602  0.24935398  0.50000000  1.0
  O  O23  1  0.75064602  0.75064602  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  0.23997409  0.00000000  1.0
  O  O29  1  0.00000000  0.76002591  0.00000000  1.0
  O  O30  1  0.50000000  0.22488671  0.00000000  1.0
  O  O31  1  0.50000000  0.77511329  0.00000000  1.0

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