KMg6C

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021350 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

KMg6C

MP-ID

mp-1021350

Elements

Sites

Density

1.7000

g/cm³

Volume

384.75

Å³

Cell a

3.2586

Cell b

8.2495

Cell c

14.3127

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
12.37	7.1563	14.2	(0,0,2)
12.38	7.1473	18.0	(0,1,1)
21.52	4.1300	9.5	(0,1,3)
21.54	4.1247	15.1	(0,2,0)
24.88	3.5782	21.2	(0,0,4)
24.92	3.5736	29.6	(0,2,2)
27.37	3.2586	3.2	(1,0,0)
30.13	2.9656	60.1	(1,0,2)
30.14	2.9650	19.1	(1,1,1)
33.13	2.7044	43.3	(0,1,5)
33.14	2.7029	50.1	(0,2,4)
33.18	2.7004	57.7	(0,3,1)
35.08	2.5582	40.3	(1,1,3)
35.10	2.5569	2.7	(1,2,0)
37.32	2.4092	25.9	(1,0,4)
37.35	2.4079	100.0	(1,2,2)
37.71	2.3855	22.9	(0,0,6)
37.76	2.3824	2.1	(0,3,3)
43.49	2.0810	6.9	(1,1,5)
43.50	2.0804	12.2	(1,2,4)
43.53	2.0792	5.1	(1,3,1)
43.84	2.0650	2.7	(0,2,6)
43.90	2.0624	3.7	(0,4,0)
45.72	1.9846	1.3	(0,1,7)

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Energy Properties

Formation Energy/atom

0.34029

eV/atom

Energy/atom

-4.78237

eV/atom

Energy above Hull

0.3468

eV/atom

Uncorrected Energy

-2.1507

eV/atom

Volume/atom

24.05

Å³

c/a Ratio

4.3923

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.2417

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000630

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

0.125

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

0.5492

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.972%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4620

smaller = more stable mixing

VEC

2.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.589

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacgdfw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021350

Reference Citation

The crystal structure and related material properties of KMg6C were obtained from the Materials Project database (MP-ID: mp-1021350, 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_KMg6C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.25856500
_cell_length_b   8.24947500
_cell_length_c   14.31268200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMg6C
_chemical_formula_sum   'K2 Mg12 C2'
_cell_volume   384.74565275
_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  0.00000000  0.00000000  0.84293100  1.0
  K  K1  1  0.00000000  0.50000000  0.34293100  1.0
  Mg  Mg2  1  0.00000000  0.82510300  0.63038900  1.0
  Mg  Mg3  1  0.00000000  0.17489700  0.63038900  1.0
  Mg  Mg4  1  0.00000000  0.50000000  0.78931900  1.0
  Mg  Mg5  1  0.50000000  0.33007800  0.96191100  1.0
  Mg  Mg6  1  0.50000000  0.66992200  0.96191100  1.0
  Mg  Mg7  1  0.50000000  0.50000000  0.58888700  1.0
  Mg  Mg8  1  0.00000000  0.32510300  0.13038900  1.0
  Mg  Mg9  1  0.00000000  0.67489700  0.13038900  1.0
  Mg  Mg10  1  0.00000000  0.00000000  0.28932000  1.0
  Mg  Mg11  1  0.50000000  0.83007800  0.46191100  1.0
  Mg  Mg12  1  0.50000000  0.16992200  0.46191100  1.0
  Mg  Mg13  1  0.50000000  0.00000000  0.08888700  1.0
  C  C14  1  0.50000000  0.00000000  0.59426200  1.0
  C  C15  1  0.50000000  0.50000000  0.09426200  1.0

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