KCeMg6O8

High-Entropy Materials HEA

MP-ID: mp-1031413 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

KCeMg6O8

MP-ID

mp-1031413

Elements

Sites

Density

3.8936

g/cm³

Volume

193.21

Å³

Cell a

9.1052

Cell b

4.6065

Cell c

4.6065

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
9.71	9.1052	62.4	(1,0,0)
19.27	4.6065	26.5	(0,1,0)
19.50	4.5526	26.3	(2,0,0)
21.62	4.1104	42.9	(1,1,0)
27.38	3.2573	20.1	(0,1,1)
27.55	3.2381	21.9	(2,1,0)
29.12	3.0670	37.3	(1,1,1)
29.43	3.0351	21.5	(3,0,0)
33.84	2.6491	54.8	(2,1,1)
35.42	2.5344	10.4	(3,1,0)
39.11	2.3033	100.0	(0,2,0)
39.59	2.2763	41.7	(4,0,0)
40.39	2.2329	8.8	(1,2,0)
40.63	2.2205	10.1	(3,1,1)
43.95	2.0601	6.8	(0,2,1)
44.06	2.0552	12.2	(2,2,0)
44.39	2.0407	7.3	(4,1,0)
45.12	2.0093	13.1	(1,2,1)
48.50	1.8769	10.0	(2,2,1)
48.81	1.8659	8.9	(4,1,1)
49.69	1.8348	18.5	(3,2,0)
53.78	1.7045	6.9	(3,2,1)
54.16	1.6935	4.3	(5,1,0)
56.50	1.6287	30.4	(0,2,2)

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Energy Properties

Formation Energy/atom

-2.71293

eV/atom

Energy/atom

-6.24011

eV/atom

Energy above Hull

0.3052

eV/atom

Uncorrected Energy

-5.8966

eV/atom

Volume/atom

12.08

Å³

c/a Ratio

0.5059

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8643

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004470

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

2.7127

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

49.568%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1136

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7653

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgrtt aaacgrxo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1031413

Reference Citation

The crystal structure and related material properties of KCeMg6O8 were obtained from the Materials Project database (MP-ID: mp-1031413, 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_KCeMg6O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.10522579
_cell_length_b   4.60652010
_cell_length_c   4.60652010
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCeMg6O8
_chemical_formula_sum   'K1 Ce1 Mg6 O8'
_cell_volume   193.21314104
_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  -0.00000000  -0.00000000  0.00000000  1.0
  Ce  Ce1  1  -0.00000000  0.50000000  0.50000000  1.0
  Mg  Mg2  1  0.50000000  -0.00000000  0.00000000  1.0
  Mg  Mg3  1  0.50000000  0.50000000  0.50000000  1.0
  Mg  Mg4  1  0.27485472  -0.00000000  0.50000000  1.0
  Mg  Mg5  1  0.72514528  0.00000000  0.50000000  1.0
  Mg  Mg6  1  0.27485472  0.50000000  0.00000000  1.0
  Mg  Mg7  1  0.72514528  0.50000000  -0.00000000  1.0
  O  O8  1  0.28052997  0.00000000  0.00000000  1.0
  O  O9  1  0.71947003  -0.00000000  -0.00000000  1.0
  O  O10  1  0.26875766  0.50000000  0.50000000  1.0
  O  O11  1  0.73124234  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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