KMg14Cr

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026821 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

KMg14Cr

MP-ID

mp-1026821

Elements

Sites

Density

1.8852

g/cm³

Volume

379.96

Å³

Cell a

6.4583

Cell b

6.4583

Cell c

10.5188

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
8.41	10.5188	3.9	(0,0,0,1)
15.85	5.5931	7.2	(1,0,-1,0)
16.86	5.2594	2.6	(0,0,0,2)
17.96	4.9384	1.6	(1,0,-1,1)
23.22	3.8315	7.0	(1,0,-1,2)
27.62	3.2292	2.0	(2,-1,-1,0)
32.00	2.7965	12.4	(2,0,-2,0)
32.00	2.7965	24.9	(2,-2,0,0)
32.54	2.7519	2.4	(2,-1,-1,2)
34.09	2.6297	38.3	(0,0,0,4)
36.39	2.4692	100.0	(2,0,-2,2)
36.39	2.4692	50.0	(0,2,-2,2)
37.80	2.3798	1.3	(1,0,-1,4)
41.29	2.1863	1.7	(2,0,-2,3)
47.46	1.9158	22.5	(2,0,-2,4)
54.59	1.6812	1.1	(2,0,-2,5)
57.04	1.6146	25.4	(4,-2,-2,0)
62.53	1.4854	25.1	(2,0,-2,6)
66.92	1.3983	2.6	(4,0,-4,0)
66.92	1.3983	1.3	(0,4,-4,0)
68.15	1.3759	9.0	(4,-2,-2,4)
68.15	1.3759	18.0	(2,2,-4,4)
69.57	1.3513	13.2	(4,0,-4,2)
69.57	1.3513	6.6	(0,4,-4,2)

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Energy Properties

Formation Energy/atom

0.21007

eV/atom

Energy/atom

-1.89061

eV/atom

Energy above Hull

0.2101

eV/atom

Uncorrected Energy

-1.8906

eV/atom

Volume/atom

23.75

Å³

c/a Ratio

1.6287

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.8662

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.010180

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.875

Element Family

Alkali-AlkEarth

Solute Fraction

0.125

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.4634

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

3.8528

J/mol·K

Ω Parameter

1.6541

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.454%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1503

smaller = more stable mixing

VEC

2.188

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.248

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.682

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkzd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026821

Reference Citation

The crystal structure and related material properties of KMg14Cr were obtained from the Materials Project database (MP-ID: mp-1026821, 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

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Raw CIF Data

# generated using pymatgen
data_KMg14Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.45833925
_cell_length_b   6.45833871
_cell_length_c   10.51880573
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000270
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMg14Cr
_chemical_formula_sum   'K1 Mg14 Cr1'
_cell_volume   379.96074168
_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  0.16666700  0.33333300  0.12500000  1.0
  Mg  Mg1  1  0.17134220  0.83567060  0.12500000  1.0
  Mg  Mg2  1  0.16504671  0.83252285  0.62500000  1.0
  Mg  Mg3  1  0.66432940  0.32865780  0.12500000  1.0
  Mg  Mg4  1  0.66747715  0.33495329  0.62500000  1.0
  Mg  Mg5  1  0.66432940  0.83567060  0.12500000  1.0
  Mg  Mg6  1  0.66747715  0.83252285  0.62500000  1.0
  Mg  Mg7  1  0.33498000  0.16502000  0.39112881  1.0
  Mg  Mg8  1  0.33498000  0.16502000  0.85887119  1.0
  Mg  Mg9  1  0.33498000  0.66996100  0.39112881  1.0
  Mg  Mg10  1  0.33498000  0.66996100  0.85887119  1.0
  Mg  Mg11  1  0.83003900  0.16502000  0.39112881  1.0
  Mg  Mg12  1  0.83003900  0.16502000  0.85887119  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.36994936  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.88005064  1.0
  Cr  Cr15  1  0.16666700  0.33333300  0.62500000  1.0

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