KMg6Fe

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1022547 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

KMg6Fe

MP-ID

mp-1022547

Elements

Sites

Density

2.1305

g/cm³

Volume

375.32

Å³

Cell a

4.9778

Cell b

6.7275

Cell c

11.2077

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
15.36	5.7681	19.4	(0,1,1)
15.81	5.6038	4.0	(0,0,2)
23.61	3.7685	9.7	(1,1,1)
23.91	3.7216	11.9	(1,0,2)
26.50	3.3637	3.6	(0,2,0)
27.31	3.2661	5.3	(0,1,3)
31.01	2.8841	10.5	(0,2,2)
31.94	2.8019	20.3	(0,0,4)
32.80	2.7307	1.8	(1,1,3)
35.99	2.4955	100.0	(1,2,2)
36.09	2.4889	31.7	(2,0,0)
36.81	2.4417	20.5	(1,0,4)
39.43	2.2852	3.4	(2,1,1)
41.05	2.1989	1.0	(0,3,1)
41.97	2.1529	4.5	(0,2,4)
42.51	2.1266	3.1	(0,1,5)
45.07	2.0114	2.8	(1,3,1)
45.33	2.0008	1.5	(2,2,0)
45.84	1.9796	2.4	(2,1,3)
45.93	1.9760	3.5	(1,2,4)
46.43	1.9556	3.0	(1,1,5)
47.28	1.9227	1.1	(0,3,3)
48.30	1.8843	5.8	(2,2,2)
48.75	1.8679	1.9	(0,0,6)

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Energy Properties

Formation Energy/atom

0.40059

eV/atom

Energy/atom

-2.02243

eV/atom

Energy above Hull

0.4006

eV/atom

Uncorrected Energy

-2.0224

eV/atom

Volume/atom

23.46

Å³

c/a Ratio

2.2516

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.2515

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013990

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

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

3.9170

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.802%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2526

smaller = more stable mixing

VEC

2.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgezq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022547

Reference Citation

The crystal structure and related material properties of KMg6Fe were obtained from the Materials Project database (MP-ID: mp-1022547, 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_KMg6Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97775300
_cell_length_b   6.72747700
_cell_length_c   11.20766000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMg6Fe
_chemical_formula_sum   'K2 Mg12 Fe2'
_cell_volume   375.31896670
_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  0.15587500  1.0
  K  K1  1  0.50000000  0.00000000  0.65587500  1.0
  Mg  Mg2  1  0.00000000  0.21953600  0.07381300  1.0
  Mg  Mg3  1  0.00000000  0.78046400  0.07381300  1.0
  Mg  Mg4  1  0.00000000  0.50000000  0.84182600  1.0
  Mg  Mg5  1  0.50000000  0.21873800  0.90347200  1.0
  Mg  Mg6  1  0.50000000  0.78126200  0.90347200  1.0
  Mg  Mg7  1  0.50000000  0.50000000  0.66920600  1.0
  Mg  Mg8  1  0.00000000  0.71953600  0.57381300  1.0
  Mg  Mg9  1  0.00000000  0.28046400  0.57381300  1.0
  Mg  Mg10  1  0.00000000  0.00000000  0.34182600  1.0
  Mg  Mg11  1  0.50000000  0.71873800  0.40347200  1.0
  Mg  Mg12  1  0.50000000  0.28126200  0.40347200  1.0
  Mg  Mg13  1  0.50000000  0.00000000  0.16920600  1.0
  Fe  Fe14  1  0.00000000  0.50000000  0.37852300  1.0
  Fe  Fe15  1  0.00000000  0.00000000  0.87852300  1.0

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