KMg14C

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026833 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

KMg14C

MP-ID

mp-1026833

Elements

Sites

Density

1.7644

g/cm³

Volume

368.34

Å³

Cell a

6.4437

Cell b

6.4437

Cell c

10.2434

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
18.10	4.9004	2.4	(1,0,-1,1)
26.10	3.4145	4.1	(0,0,0,3)
29.05	3.0734	2.9	(2,-1,-1,1)
30.70	2.9125	6.0	(1,0,-1,3)
32.08	2.7902	25.9	(2,0,-2,0)
33.28	2.6921	2.8	(2,0,-2,1)
35.04	2.5609	21.3	(0,0,0,4)
36.68	2.4502	100.0	(2,0,-2,2)
41.81	2.1606	2.7	(2,0,-2,3)
43.82	2.0659	1.7	(3,-1,-2,1)
48.24	1.8867	12.7	(2,0,-2,4)
52.97	1.7288	2.1	(2,-1,-1,5)
55.66	1.6514	4.2	(2,0,-2,5)
57.18	1.6109	17.7	(4,-2,-2,0)
63.28	1.4696	1.8	(3,-1,-2,5)
63.90	1.4569	1.2	(2,2,-4,3)
63.93	1.4563	11.1	(2,0,-2,6)
66.00	1.4155	1.3	(1,0,-1,7)
66.31	1.4097	1.1	(4,-1,-3,3)
67.09	1.3951	2.6	(4,0,-4,0)
68.86	1.3636	15.2	(4,-2,-2,4)
69.88	1.3461	12.9	(4,0,-4,2)
73.01	1.2959	1.4	(2,0,-2,7)
77.99	1.2251	2.6	(4,0,-4,4)

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Energy Properties

Formation Energy/atom

0.38518

eV/atom

Energy/atom

-4.26081

eV/atom

Energy above Hull

0.3884

eV/atom

Uncorrected Energy

-1.6605

eV/atom

Volume/atom

23.02

Å³

c/a Ratio

1.5897

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

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.875

Element Family

Alkali-AlkEarth

Solute Fraction

0.125

Interstitial Fraction

0.063

High-Entropy Alloy Features

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

0.5223

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.122%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3300

smaller = more stable mixing

VEC

2.063

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.875

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.623

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkzp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026833

Reference Citation

The crystal structure and related material properties of KMg14C were obtained from the Materials Project database (MP-ID: mp-1026833, 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_KMg14C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.44370802
_cell_length_b   6.44370748
_cell_length_c   10.24340269
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000276
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMg14C
_chemical_formula_sum   'K1 Mg14 C1'
_cell_volume   368.33800884
_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  0.16666700  0.33333300  0.12500000  1.0
  Mg  Mg1  1  0.17957757  0.83978828  0.12500000  1.0
  Mg  Mg2  1  0.15066782  0.82533341  0.62500000  1.0
  Mg  Mg3  1  0.66021172  0.32042243  0.12500000  1.0
  Mg  Mg4  1  0.67466659  0.34933218  0.62500000  1.0
  Mg  Mg5  1  0.66021172  0.83978828  0.12500000  1.0
  Mg  Mg6  1  0.67466659  0.82533341  0.62500000  1.0
  Mg  Mg7  1  0.32709813  0.17290187  0.40660596  1.0
  Mg  Mg8  1  0.32709813  0.17290187  0.84339404  1.0
  Mg  Mg9  1  0.32709813  0.65419726  0.40660596  1.0
  Mg  Mg10  1  0.32709813  0.65419726  0.84339404  1.0
  Mg  Mg11  1  0.84580274  0.17290187  0.40660596  1.0
  Mg  Mg12  1  0.84580274  0.17290187  0.84339404  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.36609435  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.88390565  1.0
  C  C15  1  0.16666700  0.33333300  0.62500000  1.0

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