KMg6CrO8

High-Entropy Materials HEA

MP-ID: mp-1031245 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

KMg6CrO8

MP-ID

mp-1031245

Elements

Sites

Density

3.5566

g/cm³

Volume

170.38

Å³

Cell a

8.7388

Cell b

4.4155

Cell c

4.4155

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 21)

2θ	d (Å)	I	hkl
10.12	8.7388	15.4	(1,0,0)
20.32	4.3694	5.0	(2,0,0)
22.56	3.9410	3.2	(1,1,0)
28.59	3.1222	3.7	(0,1,1)
30.40	2.9402	6.2	(1,1,1)
30.69	2.9130	2.9	(3,0,0)
35.33	2.5403	29.8	(2,1,1)
40.88	2.2077	100.0	(0,2,0)
41.33	2.1847	46.1	(4,0,0)
42.22	2.1405	1.6	(1,2,0)
42.44	2.1299	2.1	(3,1,1)
46.06	1.9705	1.8	(2,2,0)
51.97	1.7595	2.1	(3,2,0)
56.64	1.6251	1.0	(5,1,0)
59.19	1.5611	28.4	(0,2,2)
59.53	1.5529	53.3	(4,2,0)
70.85	1.3300	10.4	(2,3,1)
71.47	1.3199	5.8	(6,1,1)
74.74	1.2702	24.3	(4,2,2)
88.59	1.1039	7.6	(0,4,0)
89.78	1.0924	3.2	(8,0,0)

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Energy Properties

Formation Energy/atom

-2.50818

eV/atom

Energy/atom

-6.26762

eV/atom

Energy above Hull

0.3002

eV/atom

Uncorrected Energy

-5.7992

eV/atom

Volume/atom

10.65

Å³

c/a Ratio

0.5053

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.017610

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

4.8609

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

48.693%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0842

smaller = more stable mixing

VEC

3.188

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.963

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7653

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgrnh aaacgrqt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1031245

Reference Citation

The crystal structure and related material properties of KMg6CrO8 were obtained from the Materials Project database (MP-ID: mp-1031245, 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_KMg6CrO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.73883820
_cell_length_b   4.41547306
_cell_length_c   4.41547306
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMg6CrO8
_chemical_formula_sum   'K1 Mg6 Cr1 O8'
_cell_volume   170.37590556
_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
  Mg  Mg1  1  0.50000000  0.00000000  0.00000000  1.0
  Mg  Mg2  1  0.50000000  0.50000000  0.50000000  1.0
  Mg  Mg3  1  0.25449254  -0.00000000  0.50000000  1.0
  Mg  Mg4  1  0.74550746  0.00000000  0.50000000  1.0
  Mg  Mg5  1  0.25449254  0.50000000  -0.00000000  1.0
  Mg  Mg6  1  0.74550746  0.50000000  0.00000000  1.0
  Cr  Cr7  1  0.00000000  0.50000000  0.50000000  1.0
  O  O8  1  0.27571008  0.00000000  0.00000000  1.0
  O  O9  1  0.72428992  -0.00000000  -0.00000000  1.0
  O  O10  1  0.23825672  0.50000000  0.50000000  1.0
  O  O11  1  0.76174328  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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