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KMg6Mo

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1021424 · Space group: P-6m2 (#187)

Basic Information

Formula
KMg6Mo
MP-ID
mp-1021424
Elements
3
Sites
8
Density
2.5779
g/cm³
Volume
180.92
ų
Cell a
6.4025
Å
Cell b
6.4025
Å
Cell c
5.0963
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
15.98 5.5447 53.2 (1,0,-1,0)
17.40 5.0963 8.2 (0,0,0,1)
23.71 3.7521 42.5 (1,0,-1,1)
27.87 3.2012 20.8 (2,-1,-1,0)
32.29 2.7724 40.6 (2,0,-2,0)
33.04 2.7108 9.9 (2,-1,-1,1)
35.22 2.5481 38.7 (0,0,0,2)
36.91 2.4353 50.0 (2,-2,0,1)
36.91 2.4353 100.0 (2,0,-2,1)
38.90 2.3153 11.5 (1,0,-1,2)
43.17 2.0957 3.7 (3,-1,-2,0)
45.50 1.9937 10.0 (2,-1,-1,2)
46.87 1.9382 22.2 (3,-1,-2,1)
48.53 1.8761 24.7 (2,0,-2,2)
49.30 1.8482 1.5 (3,-3,0,0)
49.30 1.8482 3.0 (3,0,-3,0)
52.68 1.7375 3.2 (3,0,-3,1)
56.67 1.6242 1.1 (1,-1,0,3)
56.67 1.6242 2.3 (1,0,-1,3)
56.89 1.6186 3.3 (3,-1,-2,2)
57.59 1.6006 24.0 (4,-2,-2,0)
60.17 1.5378 2.0 (4,-1,-3,0)
60.17 1.5378 1.0 (3,1,-4,0)
60.64 1.5271 2.4 (4,-2,-2,1)
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Energy Properties

Formation Energy/atom
0.39456
eV/atom
Energy/atom
-2.32542
eV/atom
Energy above Hull
0.3946
eV/atom
Uncorrected Energy
-2.3254
eV/atom
Volume/atom
22.61
ų
c/a Ratio
0.7960

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0021
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

KVRH
39.445
GPa
GVRH
21.388
GPa
Young's Modulus E
54.342
GPa
Poisson Ratio ν
0.270
Pugh Ratio K/G
1.844
Vickers Hardness Est.
2.864
GPa
Ductility
Brittle
Anisotropy
0.536
Lame λ
25.186
GPa

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
3.5972
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.307%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3439
smaller = more stable mixing
VEC
2.375
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.864
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.589
Family
Mg-based Alloy
Matrix Element
Mg · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.5360
Homogeneous Poisson ν
0.2700
Debye Temperature
354.6
K
Sound Velocity
3,205.5
m/s
Homogeneity
0.2700

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1021424
Reference Citation

The crystal structure and related material properties of KMg6Mo were obtained from the Materials Project database (MP-ID: mp-1021424, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_KMg6Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.40247252
_cell_length_b   6.40247252
_cell_length_c   5.09626700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000538
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMg6Mo
_chemical_formula_sum   'K1 Mg6 Mo1'
_cell_volume   180.91652095
_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  0.33333300  0.66666700  0.00000000  1.0
  Mg  Mg1  1  0.84939400  0.69878900  0.00000000  1.0
  Mg  Mg2  1  0.84939400  0.15060600  0.00000000  1.0
  Mg  Mg3  1  0.30121100  0.15060600  0.00000000  1.0
  Mg  Mg4  1  0.50853800  0.01707700  0.50000000  1.0
  Mg  Mg5  1  0.50853800  0.49146200  0.50000000  1.0
  Mg  Mg6  1  0.98292300  0.49146200  0.50000000  1.0
  Mo  Mo7  1  0.00000000  0.00000000  0.50000000  1.0
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