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K2HfF6

Elasticity Data ELA

MP-ID: mp-8415 · Space group: P-62m (#189)

Basic Information

Formula
K2HfF6
MP-ID
mp-8415
Elements
3
Sites
9
Density
4.7760
g/cm³
Volume
128.88
ų
Cell a
6.5205
Å
Cell b
6.5205
Å
Cell c
3.5003
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
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
15.69 5.6469 100.0 (1,0,-1,0)
25.45 3.5003 3.2 (0,0,0,1)
27.36 3.2602 47.1 (2,-1,-1,0)
30.04 2.9751 18.8 (1,-1,0,1)
30.04 2.9751 37.6 (1,0,-1,1)
31.69 2.8234 8.3 (2,0,-2,0)
37.71 2.3857 10.3 (2,-1,-1,1)
41.07 2.1976 33.6 (2,0,-2,1)
42.35 2.1343 8.1 (3,-1,-2,0)
48.36 1.8823 18.9 (3,0,-3,0)
50.06 1.8223 43.1 (3,-1,-2,1)
52.27 1.7501 7.0 (0,0,0,2)
54.92 1.6717 7.9 (1,0,-1,2)
55.42 1.6578 6.6 (3,0,-3,1)
56.45 1.6301 6.2 (4,-2,-2,0)
58.98 1.5662 5.4 (4,-1,-3,0)
59.99 1.5420 10.4 (2,-1,-1,2)
62.43 1.4875 2.9 (2,0,-2,2)
62.89 1.4777 1.9 (4,-2,-2,1)
65.27 1.4296 15.6 (4,-1,-3,1)
66.20 1.4117 1.9 (4,0,-4,0)
69.45 1.3533 4.3 (3,-1,-2,2)
72.15 1.3092 4.5 (4,0,-4,1)
73.04 1.2955 1.3 (5,-2,-3,0)
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Energy Properties

Formation Energy/atom
-3.66632
eV/atom
Energy/atom
-6.30048
eV/atom
Energy above Hull
0.0604
eV/atom
Uncorrected Energy
-5.9925
eV/atom
Volume/atom
14.32
ų
c/a Ratio
0.5368

Electronic Properties

Metallic
Non-metal
Band Gap
6.840
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
51.219
GPa
GVRH
25.252
GPa
Young's Modulus E
65.063
GPa
Poisson Ratio ν
0.288
Pugh Ratio K/G
2.028
Vickers Hardness Est.
2.781
GPa
Ductility
Brittle
Anisotropy
0.701
Lame λ
34.384
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.7010
Homogeneous Poisson ν
0.2880
Debye Temperature
401.0
K
Sound Velocity
2,564.6
m/s
Homogeneity
0.2880

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-8415
Reference Citation

The crystal structure and related material properties of K2HfF6 were obtained from the Materials Project database (MP-ID: mp-8415, 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_K2HfF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.52044834
_cell_length_b   6.52044834
_cell_length_c   3.50025000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000341
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2HfF6
_chemical_formula_sum   'K2 Hf1 F6'
_cell_volume   128.87972402
_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  0.66666700  0.33333300  0.50000000  1.0
  K  K1  1  0.33333300  0.66666700  0.50000000  1.0
  Hf  Hf2  1  0.00000000  0.00000000  0.00000000  1.0
  F  F3  1  0.00000000  0.21636100  0.50000000  1.0
  F  F4  1  0.78363900  0.78363900  0.50000000  1.0
  F  F5  1  0.21636100  0.00000000  0.50000000  1.0
  F  F6  1  0.68180500  0.00000000  0.00000000  1.0
  F  F7  1  0.31819500  0.31819500  0.00000000  1.0
  F  F8  1  0.00000000  0.68180500  0.00000000  1.0
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