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KHfMg6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021471 · Space group: Amm2 (#38)

Basic Information

Formula
KHfMg6
MP-ID
mp-1021471
Elements
3
Sites
16
Density
3.0128
g/cm³
Volume
400.61
ų
Cell a
5.2065
Å
Cell b
6.7161
Å
Cell c
11.4567
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
15.29 5.7940 74.1 (0,1,1)
15.47 5.7283 35.2 (0,0,2)
17.03 5.2065 24.0 (1,0,0)
22.97 3.8726 64.7 (1,1,1)
23.08 3.8528 32.7 (1,0,2)
26.54 3.3581 13.4 (0,2,0)
26.86 3.3197 25.7 (0,1,3)
30.87 2.8970 28.8 (0,2,2)
31.23 2.8642 17.8 (0,0,4)
31.71 2.8220 11.2 (1,2,0)
31.97 2.7991 22.0 (1,1,3)
34.45 2.6032 33.9 (2,0,0)
35.46 2.5315 100.0 (1,2,2)
35.78 2.5095 43.9 (1,0,4)
37.89 2.3746 16.6 (2,1,1)
37.97 2.3700 8.1 (2,0,2)
41.08 2.1972 6.2 (0,3,1)
41.44 2.1792 5.8 (0,2,4)
41.65 2.1686 4.8 (0,1,5)
44.01 2.0574 6.8 (2,2,0)
44.21 2.0485 13.3 (2,1,3)
44.77 2.0243 12.4 (1,3,1)
45.10 2.0102 12.7 (1,2,4)
45.30 2.0019 13.5 (1,1,5)
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Energy Properties

Formation Energy/atom
0.26184
eV/atom
Energy/atom
-2.34708
eV/atom
Energy above Hull
0.2618
eV/atom
Uncorrected Energy
-2.3471
eV/atom
Volume/atom
25.04
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0146
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000040
μB/ų

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
0.000

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
1.6304
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.885%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1616
smaller = more stable mixing
VEC
2.125
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.930
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
0.614
Family
Mg-based Alloy
Matrix Element
Mg · 0.750

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1021471
Reference Citation

The crystal structure and related material properties of KHfMg6 were obtained from the Materials Project database (MP-ID: mp-1021471, 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_KHfMg6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.20644900
_cell_length_b   6.71612400
_cell_length_c   11.45667800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHfMg6
_chemical_formula_sum   'K2 Hf2 Mg12'
_cell_volume   400.60745928
_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  0.50000000  0.41070500  1.0
  K  K1  1  0.00000000  0.00000000  0.91070500  1.0
  Hf  Hf2  1  0.50000000  0.50000000  0.08646900  1.0
  Hf  Hf3  1  0.50000000  0.00000000  0.58646900  1.0
  Mg  Mg4  1  0.00000000  0.25742400  0.16014200  1.0
  Mg  Mg5  1  0.00000000  0.74257600  0.16014200  1.0
  Mg  Mg6  1  0.00000000  0.50000000  0.92589300  1.0
  Mg  Mg7  1  0.50000000  0.26941500  0.83234100  1.0
  Mg  Mg8  1  0.50000000  0.73058500  0.83234100  1.0
  Mg  Mg9  1  0.50000000  0.50000000  0.59196600  1.0
  Mg  Mg10  1  0.00000000  0.75742400  0.66014200  1.0
  Mg  Mg11  1  0.00000000  0.24257600  0.66014200  1.0
  Mg  Mg12  1  0.00000000  0.00000000  0.42589300  1.0
  Mg  Mg13  1  0.50000000  0.76941500  0.33234100  1.0
  Mg  Mg14  1  0.50000000  0.23058500  0.33234100  1.0
  Mg  Mg15  1  0.50000000  0.00000000  0.09196600  1.0
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