KMg6Nb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1098122 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

KMg6Nb

MP-ID

mp-1098122

Elements

Sites

Density

2.4539

g/cm³

Volume

188.01

Å³

Cell a

6.5090

Cell b

6.5090

Cell c

5.1242

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
15.72	5.6369	34.3	(1,0,-1,0)
17.31	5.1242	5.1	(0,0,0,1)
23.46	3.7917	26.6	(1,0,-1,1)
27.40	3.2545	13.4	(2,-1,-1,0)
31.75	2.8185	27.1	(2,0,-2,0)
32.59	2.7472	6.0	(2,-1,-1,1)
35.02	2.5621	25.1	(0,0,0,2)
36.38	2.4696	100.0	(2,0,-2,1)
38.60	2.3325	7.2	(1,0,-1,2)
42.43	2.1306	2.3	(3,-1,-2,0)
45.03	2.0131	6.4	(2,-1,-1,2)
46.14	1.9673	14.4	(3,-1,-2,1)
47.99	1.8958	16.4	(2,0,-2,2)
48.45	1.8790	2.9	(3,0,-3,0)
51.83	1.7641	2.1	(3,0,-3,1)
56.15	1.6382	1.3	(3,-1,-2,2)
56.28	1.6347	2.2	(1,0,-1,3)
56.56	1.6272	16.4	(4,-2,-2,0)
59.09	1.5634	1.9	(4,-1,-3,0)
59.61	1.5509	1.6	(4,-2,-2,1)
61.17	1.5152	2.7	(3,0,-3,2)
61.29	1.5124	1.1	(2,-1,-1,3)
62.07	1.4954	4.0	(4,-1,-3,1)
63.71	1.4608	17.9	(2,0,-2,3)

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Energy Properties

Formation Energy/atom

0.32734

eV/atom

Energy/atom

-2.29960

eV/atom

Energy above Hull

0.3273

eV/atom

Uncorrected Energy

-2.2996

eV/atom

Volume/atom

23.50

Å³

c/a Ratio

0.7873

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.6706

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003570

μB/Å³

Elastic Properties

Elastic data not available

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

4.7180

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.676%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1998

smaller = more stable mixing

VEC

2.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.398

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

Related Tasks

Related computation task IDs (1)

aaadeedv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1098122

Reference Citation

The crystal structure and related material properties of KMg6Nb were obtained from the Materials Project database (MP-ID: mp-1098122, 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_KMg6Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.50896025
_cell_length_b   6.50896025
_cell_length_c   5.12415500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000253
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMg6Nb
_chemical_formula_sum   'K1 Mg6 Nb1'
_cell_volume   188.00790817
_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  0.66666700  0.33333300  0.00000000  1.0
  Mg  Mg1  1  0.69877200  0.84938600  0.00000000  1.0
  Mg  Mg2  1  0.15061400  0.30122800  0.00000000  1.0
  Mg  Mg3  1  0.15061400  0.84938600  0.00000000  1.0
  Mg  Mg4  1  0.01338800  0.50669400  0.50000000  1.0
  Mg  Mg5  1  0.49330600  0.98661200  0.50000000  1.0
  Mg  Mg6  1  0.49330600  0.50669400  0.50000000  1.0
  Nb  Nb7  1  0.00000000  0.00000000  0.50000000  1.0

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