Navigation

HEAS Data Platform · Materials Science Database

KMg6V

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1021848 · Space group: P4/mmm (#123)

Basic Information

Formula
KMg6V
MP-ID
mp-1021848
Elements
3
Sites
8
Density
1.9237
g/cm³
Volume
203.60
ų
Cell a
7.6751
Å
Cell b
7.6751
Å
Cell c
3.4562
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
11.53 7.6751 17.2 (1,0,0)
16.33 5.4271 13.9 (1,1,0)
23.18 3.8376 7.6 (2,0,0)
25.78 3.4562 1.7 (0,0,1)
30.67 2.9153 3.0 (1,1,1)
33.01 2.7136 53.5 (2,2,0)
34.94 2.5682 100.0 (2,0,1)
35.08 2.5584 3.2 (3,0,0)
36.91 2.4355 3.2 (2,1,1)
42.35 2.1343 3.8 (2,2,1)
42.47 2.1287 5.3 (3,2,0)
44.04 2.0563 5.8 (3,0,1)
45.68 1.9863 4.8 (3,1,1)
47.38 1.9188 14.7 (4,0,0)
50.34 1.8125 3.2 (3,2,1)
50.45 1.8091 2.1 (3,3,0)
52.99 1.7281 7.8 (0,0,2)
53.38 1.7162 4.0 (4,2,0)
54.71 1.6776 3.1 (4,0,1)
60.20 1.5371 25.3 (4,2,1)
60.29 1.5350 2.3 (4,3,0)
61.62 1.5052 1.1 (5,1,0)
63.86 1.4576 13.9 (2,2,2)
65.49 1.4252 1.5 (5,2,0)
Get direct link

Energy Properties

Formation Energy/atom
0.30175
eV/atom
Energy/atom
-2.19801
eV/atom
Energy above Hull
0.3018
eV/atom
Uncorrected Energy
-2.1980
eV/atom
Volume/atom
25.45
ų
c/a Ratio
0.4503

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
3.7683
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.018510
μB/ų

Elastic Properties

KVRH
27.035
GPa
GVRH
15.503
GPa
Young's Modulus E
39.046
GPa
Poisson Ratio ν
0.259
Pugh Ratio K/G
1.744
Vickers Hardness Est.
2.186
GPa
Ductility
Ductile
Anisotropy
2.699
Lame λ
16.700
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
2.4773
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.836%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2058
smaller = more stable mixing
VEC
2.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.487
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
2.6990
Homogeneous Poisson ν
0.2590
Debye Temperature
339.1
K
Sound Velocity
3,155.1
m/s
Homogeneity
0.2590

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1021848
Reference Citation

The crystal structure and related material properties of KMg6V were obtained from the Materials Project database (MP-ID: mp-1021848, 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_KMg6V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.67513600
_cell_length_b   7.67513600
_cell_length_c   3.45623800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMg6V
_chemical_formula_sum   'K1 Mg6 V1'
_cell_volume   203.59907485
_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  0.50000000  0.50000000  0.50000000  1.0
  Mg  Mg1  1  0.00000000  0.50000000  0.50000000  1.0
  Mg  Mg2  1  0.50000000  0.00000000  0.50000000  1.0
  Mg  Mg3  1  0.78874800  0.21125200  0.00000000  1.0
  Mg  Mg4  1  0.21125200  0.78874800  0.00000000  1.0
  Mg  Mg5  1  0.78874800  0.78874800  0.00000000  1.0
  Mg  Mg6  1  0.21125200  0.21125200  0.00000000  1.0
  V  V7  1  0.00000000  0.00000000  0.50000000  1.0
Get direct link