KMg14Ni

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1028396 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

KMg14Ni

MP-ID

mp-1028396

Elements

Sites

Density

1.9576

g/cm³

Volume

371.58

Å³

Cell a

6.4976

Cell b

6.3473

Cell c

10.3253

α Angle

90.00

β Angle

90.00

γ Angle

119.24

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
8.56	10.3253	15.9	(0,0,1)
15.63	5.6698	5.3	(1,0,0)
16.00	5.5386	4.4	(1,-1,0)
17.18	5.1626	4.2	(0,0,2)
17.85	4.9698	6.4	(1,0,1)
18.18	4.8808	4.4	(1,-1,1)
23.30	3.8173	3.2	(1,0,2)
25.89	3.4418	1.3	(0,0,3)
27.46	3.2476	1.2	(2,-1,0)
28.12	3.1736	1.1	(1,-2,0)
28.82	3.0980	2.5	(2,-1,1)
29.44	3.0336	2.2	(1,-2,1)
30.38	2.9421	2.6	(1,0,3)
30.58	2.9233	4.2	(1,-1,3)
31.56	2.8349	9.9	(2,0,0)
32.33	2.7693	28.7	(2,-2,0)
32.57	2.7490	1.5	(2,-1,2)
32.57	2.7490	1.5	(1,1,2)
33.13	2.7036	1.6	(1,-2,2)
33.50	2.6748	2.0	(2,-2,1)
34.75	2.5813	39.6	(0,0,4)
36.15	2.4849	52.4	(2,0,2)
36.83	2.4404	100.0	(2,-2,2)
38.10	2.3621	3.9	(2,-1,3)

Get direct link

Energy Properties

Formation Energy/atom

0.15419

eV/atom

Energy/atom

-1.70444

eV/atom

Energy above Hull

0.1829

eV/atom

Uncorrected Energy

-1.7044

eV/atom

Volume/atom

23.22

Å³

c/a Ratio

1.5891

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.875

Element Family

Alkali-AlkEarth

Solute Fraction

0.125

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.4634

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

3.8528

J/mol·K

Ω Parameter

0.8249

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.792%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1935

smaller = more stable mixing

VEC

2.438

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.375

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgnhs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028396

Reference Citation

The crystal structure and related material properties of KMg14Ni were obtained from the Materials Project database (MP-ID: mp-1028396, 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_KMg14Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.49759748
_cell_length_b   6.34725170
_cell_length_c   10.32528784
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.23749123
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMg14Ni
_chemical_formula_sum   'K1 Mg14 Ni1'
_cell_volume   371.58418801
_cell_formula_units_Z   1
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  0.12660415  0.81330158  0.12500000  1.0
  Mg  Mg1  1  0.16466165  0.33233033  0.62500000  1.0
  Mg  Mg2  1  0.17299701  0.83649800  0.62500000  1.0
  Mg  Mg3  1  0.62155112  0.32109486  0.12500000  1.0
  Mg  Mg4  1  0.66563831  0.32641985  0.62500000  1.0
  Mg  Mg5  1  0.62155112  0.80045526  0.12500000  1.0
  Mg  Mg6  1  0.66563831  0.83921746  0.62500000  1.0
  Mg  Mg7  1  0.34016897  0.17930424  0.37816574  1.0
  Mg  Mg8  1  0.34016897  0.17930424  0.87183426  1.0
  Mg  Mg9  1  0.34016897  0.66086573  0.37816574  1.0
  Mg  Mg10  1  0.34016897  0.66086573  0.87183426  1.0
  Mg  Mg11  1  0.85956058  0.17978079  0.34668078  1.0
  Mg  Mg12  1  0.85956058  0.17978079  0.90331922  1.0
  Mg  Mg13  1  0.82845934  0.66423017  0.39501826  1.0
  Mg  Mg14  1  0.82845934  0.66423017  0.85498174  1.0
  Ni  Ni15  1  0.22464260  0.36232080  0.12500000  1.0

Get direct link