KMg6Nb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021311 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

KMg6Nb

MP-ID

mp-1021311

Elements

Sites

Density

2.3427

g/cm³

Volume

196.93

Å³

Cell a

6.5571

Cell b

6.5571

Cell c

4.5805

α Angle

90.00

β Angle

90.00

γ Angle

90.46

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
13.50	6.5569	31.2	(1,0,0)
19.07	4.6550	10.4	(1,-1,0)
19.22	4.6180	10.3	(1,1,0)
19.38	4.5805	9.2	(0,0,1)
23.69	3.7550	3.7	(1,0,1)
27.20	3.2784	9.4	(2,0,0)
27.32	3.2649	7.3	(1,-1,1)
27.43	3.2521	7.1	(1,1,1)
30.39	2.9417	1.2	(2,-1,0)
30.58	2.9230	1.0	(2,1,0)
33.62	2.6660	100.0	(2,0,1)
36.29	2.4752	5.3	(2,-1,1)
36.46	2.4641	5.5	(2,1,1)
38.69	2.3275	16.0	(2,-2,0)
39.01	2.3090	15.4	(2,2,0)
39.34	2.2903	16.8	(0,0,2)
41.78	2.1622	3.8	(1,0,2)
43.54	2.0784	1.6	(3,-1,0)
43.62	2.0750	2.8	(2,-2,1)
43.76	2.0685	1.5	(3,1,0)
43.91	2.0619	2.8	(2,2,1)
44.07	2.0550	2.2	(1,-1,2)
44.14	2.0518	2.2	(1,1,2)
46.01	1.9726	6.4	(3,0,1)

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Energy Properties

Formation Energy/atom

0.31690

eV/atom

Energy/atom

-2.31004

eV/atom

Energy above Hull

0.3169

eV/atom

Uncorrected Energy

-2.3100

eV/atom

Volume/atom

24.62

Å³

c/a Ratio

0.6986

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0013

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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)

aaaeddms

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021311

Reference Citation

The crystal structure and related material properties of KMg6Nb were obtained from the Materials Project database (MP-ID: mp-1021311, 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_KMg6Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.55707243
_cell_length_b   6.55707243
_cell_length_c   4.58053800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.45706494
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMg6Nb
_chemical_formula_sum   'K1 Mg6 Nb1'
_cell_volume   196.93487598
_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  0.86992400  0.13007600  0.50000000  1.0
  Mg  Mg1  1  0.37056700  0.11881200  0.50000000  1.0
  Mg  Mg2  1  0.88118800  0.62943300  0.50000000  1.0
  Mg  Mg3  1  0.15749600  0.40453100  0.00000000  1.0
  Mg  Mg4  1  0.59546900  0.84250400  0.00000000  1.0
  Mg  Mg5  1  0.59542200  0.40457800  0.00000000  1.0
  Mg  Mg6  1  0.15386700  0.84613300  0.00000000  1.0
  Nb  Nb7  1  0.37607100  0.62392900  0.50000000  1.0

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