KMg6Bi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021295 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

KMg6Bi

MP-ID

mp-1021295

Elements

Sites

Density

3.0305

g/cm³

Volume

431.67

Å³

Cell a

5.3378

Cell b

6.6550

Cell c

12.1519

α Angle

90.00

β Angle

90.00

γ Angle

90.00

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
14.58	6.0759	53.1	(0,0,2)
15.18	5.8370	74.8	(0,1,1)
16.61	5.3378	43.5	(1,0,0)
22.17	4.0101	49.0	(1,0,2)
22.57	3.9391	59.1	(1,1,1)
25.75	3.4601	22.2	(0,1,3)
26.79	3.3275	14.4	(0,2,0)
29.40	3.0380	21.7	(0,0,4)
30.63	2.9185	36.7	(0,2,2)
30.80	2.9035	29.1	(1,1,3)
31.69	2.8238	18.9	(1,2,0)
33.58	2.6689	34.4	(2,0,0)
33.95	2.6403	52.4	(1,0,4)
35.04	2.5607	100.0	(1,2,2)
36.78	2.4436	11.8	(2,0,2)
37.04	2.4272	18.6	(2,1,1)
39.47	2.2829	7.5	(0,1,5)
40.19	2.2436	11.7	(0,2,4)
41.37	2.1823	6.5	(0,3,1)
42.79	2.1133	12.4	(2,1,3)
43.10	2.0990	12.7	(1,1,5)
43.47	2.0820	8.0	(2,2,0)
43.77	2.0683	13.4	(1,2,4)
44.75	2.0253	3.6	(0,0,6)

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Energy Properties

Formation Energy/atom

0.10429

eV/atom

Energy/atom

-1.74623

eV/atom

Energy above Hull

0.2735

eV/atom

Uncorrected Energy

-1.7462

eV/atom

Volume/atom

26.98

Å³

c/a Ratio

2.2766

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0032

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

0.7199

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.847%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3038

smaller = more stable mixing

VEC

2.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.816

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.606

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacgdem

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021295

Reference Citation

The crystal structure and related material properties of KMg6Bi were obtained from the Materials Project database (MP-ID: mp-1021295, 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_KMg6Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33780000
_cell_length_b   6.65503400
_cell_length_c   12.15186500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMg6Bi
_chemical_formula_sum   'K2 Mg12 Bi2'
_cell_volume   431.67362274
_cell_formula_units_Z   2
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  0.50000000  0.50000000  0.66828300  1.0
  K  K1  1  0.50000000  0.00000000  0.16828300  1.0
  Mg  Mg2  1  0.50000000  0.74657300  0.91677200  1.0
  Mg  Mg3  1  0.50000000  0.25342700  0.91677200  1.0
  Mg  Mg4  1  0.00000000  0.24512400  0.57680100  1.0
  Mg  Mg5  1  0.00000000  0.75487600  0.57680100  1.0
  Mg  Mg6  1  0.00000000  0.50000000  0.84178300  1.0
  Mg  Mg7  1  0.00000000  0.00000000  0.83911200  1.0
  Mg  Mg8  1  0.50000000  0.24657300  0.41677200  1.0
  Mg  Mg9  1  0.50000000  0.75342700  0.41677200  1.0
  Mg  Mg10  1  0.00000000  0.74512400  0.07680100  1.0
  Mg  Mg11  1  0.00000000  0.25487600  0.07680100  1.0
  Mg  Mg12  1  0.00000000  0.00000000  0.34178300  1.0
  Mg  Mg13  1  0.00000000  0.50000000  0.33911200  1.0
  Bi  Bi14  1  0.50000000  0.00000000  0.66367100  1.0
  Bi  Bi15  1  0.50000000  0.50000000  0.16367100  1.0

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