KMg6Mo

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1021424 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

KMg6Mo

MP-ID

mp-1021424

Elements

Sites

Density

2.5779

g/cm³

Volume

180.92

Å³

Cell a

6.4025

Cell b

6.4025

Cell c

5.0963

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
15.98	5.5447	53.2	(1,0,-1,0)
17.40	5.0963	8.2	(0,0,0,1)
23.71	3.7521	42.5	(1,0,-1,1)
27.87	3.2012	20.8	(2,-1,-1,0)
32.29	2.7724	40.6	(2,0,-2,0)
33.04	2.7108	9.9	(2,-1,-1,1)
35.22	2.5481	38.7	(0,0,0,2)
36.91	2.4353	50.0	(2,-2,0,1)
36.91	2.4353	100.0	(2,0,-2,1)
38.90	2.3153	11.5	(1,0,-1,2)
43.17	2.0957	3.7	(3,-1,-2,0)
45.50	1.9937	10.0	(2,-1,-1,2)
46.87	1.9382	22.2	(3,-1,-2,1)
48.53	1.8761	24.7	(2,0,-2,2)
49.30	1.8482	1.5	(3,-3,0,0)
49.30	1.8482	3.0	(3,0,-3,0)
52.68	1.7375	3.2	(3,0,-3,1)
56.67	1.6242	1.1	(1,-1,0,3)
56.67	1.6242	2.3	(1,0,-1,3)
56.89	1.6186	3.3	(3,-1,-2,2)
57.59	1.6006	24.0	(4,-2,-2,0)
60.17	1.5378	2.0	(4,-1,-3,0)
60.17	1.5378	1.0	(3,1,-4,0)
60.64	1.5271	2.4	(4,-2,-2,1)

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Energy Properties

Formation Energy/atom

0.39456

eV/atom

Energy/atom

-2.32542

eV/atom

Energy above Hull

0.3946

eV/atom

Uncorrected Energy

-2.3254

eV/atom

Volume/atom

22.61

Å³

c/a Ratio

0.7960

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0021

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

39.445

GPa

G_VRH

21.388

GPa

Young's Modulus E

54.342

GPa

Poisson Ratio ν

0.270

Pugh Ratio K/G

1.844

Vickers Hardness Est.

2.864

GPa

Ductility

Brittle

Anisotropy

0.536

Lame λ

25.186

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

3.5972

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.307%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3439

smaller = more stable mixing

VEC

2.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.864

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.589

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.5360

Homogeneous Poisson ν

0.2700

Debye Temperature

354.6

Sound Velocity

3,205.5

m/s

Homogeneity

0.2700

Related Tasks

Related computation task IDs (2)

aaacgdkl aaacgdvf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021424

Reference Citation

The crystal structure and related material properties of KMg6Mo were obtained from the Materials Project database (MP-ID: mp-1021424, 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_KMg6Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.40247252
_cell_length_b   6.40247252
_cell_length_c   5.09626700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000538
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMg6Mo
_chemical_formula_sum   'K1 Mg6 Mo1'
_cell_volume   180.91652095
_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  0.33333300  0.66666700  0.00000000  1.0
  Mg  Mg1  1  0.84939400  0.69878900  0.00000000  1.0
  Mg  Mg2  1  0.84939400  0.15060600  0.00000000  1.0
  Mg  Mg3  1  0.30121100  0.15060600  0.00000000  1.0
  Mg  Mg4  1  0.50853800  0.01707700  0.50000000  1.0
  Mg  Mg5  1  0.50853800  0.49146200  0.50000000  1.0
  Mg  Mg6  1  0.98292300  0.49146200  0.50000000  1.0
  Mo  Mo7  1  0.00000000  0.00000000  0.50000000  1.0

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