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HEAS Data Platform · Materials Science Database

K2ZnF4

Elasticity Data ELA

MP-ID: mp-9583 · Space group: I4/mmm (#139)

Basic Information

Formula
K2ZnF4
MP-ID
mp-9583
Elements
3
Sites
7
Density
3.4191
g/cm³
Volume
106.65
ų
Cell a
4.0446
Å
Cell b
4.0446
Å
Cell c
7.1194
Å
α Angle
106.50
°
β Angle
106.50
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
Yes
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
13.58 6.5197 100.0 (0,0,1)
23.02 3.8630 38.0 (1,0,0)
30.18 2.9609 29.6 (0,1,1)
30.18 2.9609 88.9 (1,0,-2)
31.28 2.8600 55.0 (1,-1,0)
31.28 2.8600 55.0 (1,1,-1)
41.19 2.1918 35.0 (1,0,2)
41.55 2.1732 41.8 (0,0,3)
42.03 2.1499 12.0 (1,-1,2)
42.03 2.1499 4.0 (1,1,-3)
44.82 2.0223 42.5 (0,2,-1)
44.82 2.0223 42.5 (2,0,-1)
47.05 1.9315 4.1 (0,2,0)
47.05 1.9315 12.3 (2,0,-2)
50.97 1.7916 4.5 (1,-2,0)
50.97 1.7916 4.5 (2,-1,0)
52.91 1.7303 29.7 (1,1,2)
54.99 1.6700 5.2 (1,-2,-1)
54.99 1.6700 31.0 (2,-1,-2)
54.99 1.6700 5.2 (2,1,-3)
56.46 1.6299 9.0 (0,0,4)
62.49 1.4863 4.6 (1,-2,-2)
62.49 1.4863 11.6 (2,-1,-3)
62.49 1.4863 2.3 (2,1,-4)
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Energy Properties

Formation Energy/atom
-2.85765
eV/atom
Energy/atom
-4.45491
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-7.6334
eV/atom
Volume/atom
15.24
ų
c/a Ratio
1.7602

Electronic Properties

Metallic
Non-metal
Band Gap
4.320
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
45.168
GPa
GVRH
20.696
GPa
Young's Modulus E
53.862
GPa
Poisson Ratio ν
0.301
Pugh Ratio K/G
2.182
Vickers Hardness Est.
1.723
GPa
Ductility
Brittle
Anisotropy
0.154
Lame λ
31.371
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1540
Homogeneous Poisson ν
0.3010
Debye Temperature
494.2
K
Sound Velocity
2,748.5
m/s
Homogeneity
0.3010

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-9583
Reference Citation

The crystal structure and related material properties of K2ZnF4 were obtained from the Materials Project database (MP-ID: mp-9583, 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_K2ZnF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.04458975
_cell_length_b   4.04459044
_cell_length_c   7.11934876
_cell_angle_alpha   106.50243537
_cell_angle_beta   106.50243453
_cell_angle_gamma   90.00000546
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2ZnF4
_chemical_formula_sum   'K2 Zn1 F4'
_cell_volume   106.65298266
_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  0.35478815  0.35478815  0.70957530  1.0
  K  K1  1  0.64521185  0.64521185  0.29042470  1.0
  Zn  Zn2  1  -0.00000000  -0.00000000  -0.00000000  1.0
  F  F3  1  0.50000000  -0.00000000  -0.00000000  1.0
  F  F4  1  -0.00000000  0.50000000  -0.00000000  1.0
  F  F5  1  0.84463419  0.84463419  0.68926738  1.0
  F  F6  1  0.15536581  0.15536581  0.31073262  1.0
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