KBaMg6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021299 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

KBaMg6

MP-ID

mp-1021299

Elements

Sites

Density

2.1382

g/cm³

Volume

500.53

Å³

Cell a

5.4959

Cell b

7.2257

Cell c

12.6042

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
14.05	6.3021	19.3	(0,0,2)
14.13	6.2687	51.4	(0,1,1)
16.13	5.4959	13.5	(1,0,0)
21.45	4.1421	25.7	(1,0,2)
21.50	4.1325	41.2	(1,1,1)
24.51	3.6321	10.4	(0,1,3)
24.64	3.6129	9.7	(0,2,0)
28.32	3.1511	16.1	(0,0,4)
28.48	3.1343	27.6	(0,2,2)
29.48	3.0301	23.1	(1,1,3)
29.59	3.0190	6.4	(1,2,0)
32.59	2.7479	33.3	(2,0,0)
32.76	2.7336	48.2	(1,0,4)
32.90	2.7227	100.0	(1,2,2)
35.64	2.5189	4.2	(2,0,2)
35.67	2.5168	10.9	(2,1,1)
37.80	2.3802	6.9	(0,1,5)
37.89	2.3747	5.4	(0,2,4)
38.04	2.3658	6.5	(0,3,1)
41.19	2.1914	5.5	(2,1,3)
41.28	2.1872	4.8	(2,2,0)
41.34	2.1841	4.6	(1,1,5)
41.42	2.1799	6.8	(1,2,4)
41.56	2.1730	4.6	(1,3,1)

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Energy Properties

Formation Energy/atom

0.21691

eV/atom

Energy/atom

-1.38724

eV/atom

Energy above Hull

0.2495

eV/atom

Uncorrected Energy

-1.3872

eV/atom

Volume/atom

31.28

Å³

c/a Ratio

2.2934

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0074

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.297%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1978

smaller = more stable mixing

VEC

1.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.582

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacgdeh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021299

Reference Citation

The crystal structure and related material properties of KBaMg6 were obtained from the Materials Project database (MP-ID: mp-1021299, 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_KBaMg6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49588100
_cell_length_b   7.22571400
_cell_length_c   12.60418700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBaMg6
_chemical_formula_sum   'K2 Ba2 Mg12'
_cell_volume   500.53324272
_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  0.00000000  0.50000000  0.34154000  1.0
  K  K1  1  0.00000000  0.00000000  0.84154000  1.0
  Ba  Ba2  1  0.50000000  0.50000000  0.16288800  1.0
  Ba  Ba3  1  0.50000000  0.00000000  0.66288800  1.0
  Mg  Mg4  1  0.00000000  0.23080800  0.07965100  1.0
  Mg  Mg5  1  0.00000000  0.76919200  0.07965100  1.0
  Mg  Mg6  1  0.00000000  0.00000000  0.33191800  1.0
  Mg  Mg7  1  0.50000000  0.76576600  0.42013400  1.0
  Mg  Mg8  1  0.50000000  0.23423400  0.42013400  1.0
  Mg  Mg9  1  0.50000000  0.00000000  0.16408300  1.0
  Mg  Mg10  1  0.00000000  0.73080800  0.57965100  1.0
  Mg  Mg11  1  0.00000000  0.26919200  0.57965100  1.0
  Mg  Mg12  1  0.00000000  0.50000000  0.83191800  1.0
  Mg  Mg13  1  0.50000000  0.26576600  0.92013400  1.0
  Mg  Mg14  1  0.50000000  0.73423400  0.92013400  1.0
  Mg  Mg15  1  0.50000000  0.50000000  0.66408300  1.0

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