KBaMg6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021345 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

KBaMg6

MP-ID

mp-1021345

Elements

Sites

Density

2.0909

g/cm³

Volume

511.86

Å³

Cell a

5.2358

Cell b

6.9092

Cell c

14.1493

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
12.51	7.0746	23.8	(0,0,2)
14.27	6.2086	43.1	(0,1,1)
16.93	5.2358	27.0	(1,0,0)
21.11	4.2086	57.3	(1,0,2)
22.21	4.0025	30.8	(1,1,1)
22.83	3.8954	14.5	(0,1,3)
25.18	3.5373	21.6	(0,0,4)
25.79	3.4546	10.1	(0,2,0)
28.56	3.1253	17.4	(1,1,3)
28.76	3.1043	47.7	(0,2,2)
30.50	2.9311	72.7	(1,0,4)
31.01	2.8835	12.5	(1,2,0)
33.56	2.6702	100.0	(1,2,2)
34.24	2.6187	5.3	(0,1,5)
34.25	2.6179	34.8	(2,0,0)
36.35	2.4715	16.6	(0,2,4)
36.60	2.4552	3.7	(2,0,2)
37.28	2.4122	8.7	(2,1,1)
38.16	2.3582	9.0	(0,0,6)
38.44	2.3421	8.1	(1,1,5)
39.65	2.2732	3.6	(0,3,1)
40.35	2.2350	7.9	(1,2,4)
41.56	2.1728	6.3	(2,1,3)
42.02	2.1502	3.5	(1,0,6)

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Energy Properties

Formation Energy/atom

0.18404

eV/atom

Energy/atom

-1.42010

eV/atom

Energy above Hull

0.2166

eV/atom

Uncorrected Energy

-1.4201

eV/atom

Volume/atom

31.99

Å³

c/a Ratio

2.7024

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

0.604

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacgdgf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021345

Reference Citation

The crystal structure and related material properties of KBaMg6 were obtained from the Materials Project database (MP-ID: mp-1021345, 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_KBaMg6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23581700
_cell_length_b   6.90923700
_cell_length_c   14.14926100
_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   511.85659897
_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  0.00000000  0.17807100  1.0
  K  K1  1  0.50000000  0.50000000  0.67807100  1.0
  Ba  Ba2  1  0.50000000  0.50000000  0.17412100  1.0
  Ba  Ba3  1  0.50000000  0.00000000  0.67412100  1.0
  Mg  Mg4  1  0.50000000  0.25689700  0.42333700  1.0
  Mg  Mg5  1  0.50000000  0.74310300  0.42333700  1.0
  Mg  Mg6  1  0.00000000  0.74815600  0.04370700  1.0
  Mg  Mg7  1  0.00000000  0.25184400  0.04370700  1.0
  Mg  Mg8  1  0.00000000  0.00000000  0.35738600  1.0
  Mg  Mg9  1  0.00000000  0.50000000  0.35632900  1.0
  Mg  Mg10  1  0.50000000  0.75689700  0.92333700  1.0
  Mg  Mg11  1  0.50000000  0.24310300  0.92333700  1.0
  Mg  Mg12  1  0.00000000  0.24815600  0.54370700  1.0
  Mg  Mg13  1  0.00000000  0.75184400  0.54370700  1.0
  Mg  Mg14  1  0.00000000  0.50000000  0.85738600  1.0
  Mg  Mg15  1  0.00000000  0.00000000  0.85632900  1.0

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