KLaMg6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021388 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

KLaMg6

MP-ID

mp-1021388

Elements

Sites

Density

2.2996

g/cm³

Volume

467.68

Å³

Cell a

5.3356

Cell b

7.1899

Cell c

12.1912

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
14.30	6.1931	44.0	(0,1,1)
14.53	6.0956	26.2	(0,0,2)
16.62	5.3356	25.8	(1,0,0)
21.99	4.0423	26.9	(1,1,1)
22.14	4.0148	34.1	(1,0,2)
24.77	3.5950	10.3	(0,2,0)
25.17	3.5378	10.6	(0,1,3)
28.83	3.0965	33.2	(0,2,2)
29.30	3.0478	16.8	(0,0,4)
29.97	2.9814	12.5	(1,2,0)
30.31	2.9485	16.4	(1,1,3)
33.46	2.6782	100.0	(1,2,2)
33.59	2.6678	31.9	(2,0,0)
33.87	2.6465	45.0	(1,0,4)
36.68	2.4501	9.3	(2,1,1)
36.77	2.4440	5.4	(2,0,2)
38.27	2.3516	3.7	(0,3,1)
38.73	2.3248	10.2	(0,2,4)
39.01	2.3091	3.5	(0,1,5)
41.99	2.1519	6.7	(1,3,1)
42.18	2.1423	4.9	(2,2,0)
42.41	2.1313	4.9	(1,2,4)
42.44	2.1301	5.6	(2,1,3)
42.67	2.1192	6.8	(1,1,5)

Get direct link

Energy Properties

Formation Energy/atom

0.20038

eV/atom

Energy/atom

-1.78089

eV/atom

Energy above Hull

0.2553

eV/atom

Uncorrected Energy

-1.7809

eV/atom

Volume/atom

29.23

Å³

c/a Ratio

2.2849

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0016

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

0.9005

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.507%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1669

smaller = more stable mixing

VEC

2.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.618

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacgdhu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021388

Reference Citation

The crystal structure and related material properties of KLaMg6 were obtained from the Materials Project database (MP-ID: mp-1021388, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_KLaMg6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33559800
_cell_length_b   7.18989800
_cell_length_c   12.19121200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLaMg6
_chemical_formula_sum   'K2 La2 Mg12'
_cell_volume   467.68421693
_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  0.82693900  1.0
  K  K1  1  0.50000000  0.50000000  0.32693900  1.0
  La  La2  1  0.50000000  0.00000000  0.34143300  1.0
  La  La3  1  0.50000000  0.50000000  0.84143300  1.0
  Mg  Mg4  1  0.50000000  0.26486200  0.58021200  1.0
  Mg  Mg5  1  0.50000000  0.73513800  0.58021200  1.0
  Mg  Mg6  1  0.00000000  0.24219900  0.43323800  1.0
  Mg  Mg7  1  0.00000000  0.75780100  0.43323800  1.0
  Mg  Mg8  1  0.00000000  0.00000000  0.64315900  1.0
  Mg  Mg9  1  0.00000000  0.00000000  0.16157400  1.0
  Mg  Mg10  1  0.50000000  0.76486200  0.08021200  1.0
  Mg  Mg11  1  0.50000000  0.23513800  0.08021200  1.0
  Mg  Mg12  1  0.00000000  0.74219900  0.93323800  1.0
  Mg  Mg13  1  0.00000000  0.25780100  0.93323800  1.0
  Mg  Mg14  1  0.00000000  0.50000000  0.14315900  1.0
  Mg  Mg15  1  0.00000000  0.50000000  0.66157400  1.0

Get direct link