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ZnF2

Elasticity Data ELA

MP-ID: mp-7709 · Space group: Pbcn (#60)

Basic Information

Formula
ZnF2
MP-ID
mp-7709
Elements
2
Sites
12
Density
5.0437
g/cm³
Volume
136.18
ų
Cell a
4.6814
Å
Cell b
5.1429
Å
Cell c
5.6562
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pbcn
Point Group
mmm
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
24.69 3.6064 39.9 (1,0,1)
30.27 2.9528 100.0 (1,1,1)
31.64 2.8281 4.2 (0,0,2)
34.89 2.5714 12.3 (0,2,0)
36.25 2.4781 17.5 (0,1,2)
38.46 2.3407 4.2 (2,0,0)
40.00 2.2538 6.9 (1,2,0)
41.22 2.1902 12.8 (1,1,2)
43.21 2.0937 13.2 (1,2,1)
47.81 1.9026 5.0 (0,2,2)
50.62 1.8032 4.8 (2,0,2)
52.31 1.7489 15.7 (1,0,3)
52.89 1.7310 22.6 (2,2,0)
53.88 1.7016 33.9 (2,1,2)
59.73 1.5483 15.3 (1,3,1)
61.66 1.5043 1.4 (3,0,1)
62.96 1.4764 2.8 (2,2,2)
63.45 1.4660 14.5 (0,3,2)
64.43 1.4461 14.7 (1,2,3)
64.55 1.4438 12.3 (3,1,1)
66.07 1.4141 3.6 (0,0,4)
68.86 1.3635 4.8 (0,1,4)
71.44 1.3205 1.4 (3,1,2)
72.85 1.2984 3.5 (3,2,1)
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Energy Properties

Formation Energy/atom
-2.59857
eV/atom
Energy/atom
-4.29487
eV/atom
Energy above Hull
0.0024
eV/atom
Uncorrected Energy
-7.6134
eV/atom
Volume/atom
11.35
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
3.558
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
97.812
GPa
GVRH
31.521
GPa
Young's Modulus E
85.390
GPa
Poisson Ratio ν
0.354
Pugh Ratio K/G
3.103
Vickers Hardness Est.
1.002
GPa
Ductility
Brittle
Anisotropy
0.358
Lame λ
76.798
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
0.3580
Homogeneous Poisson ν
0.3540
Debye Temperature
434.0
K
Sound Velocity
2,812.4
m/s
Homogeneity
0.3540

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-7709
Reference Citation

The crystal structure and related material properties of ZnF2 were obtained from the Materials Project database (MP-ID: mp-7709, 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_ZnF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68134707
_cell_length_b   5.14288616
_cell_length_c   5.65624053
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnF2
_chemical_formula_sum   'Zn4 F8'
_cell_volume   136.17758279
_cell_formula_units_Z   4
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
  Zn  Zn0  1  0.50000000  0.75000000  0.33737201  1.0
  Zn  Zn1  1  -0.00000000  0.25000000  0.16262799  1.0
  Zn  Zn2  1  0.50000000  0.25000000  0.66262799  1.0
  Zn  Zn3  1  -0.00000000  0.75000000  0.83737201  1.0
  F  F4  1  0.73148075  0.08058668  0.38852962  1.0
  F  F5  1  0.23148075  0.91941332  0.11147038  1.0
  F  F6  1  0.76851925  0.58058668  0.11147038  1.0
  F  F7  1  0.26851925  0.41941332  0.38852962  1.0
  F  F8  1  0.73148075  0.58058668  0.61147038  1.0
  F  F9  1  0.23148075  0.41941332  0.88852962  1.0
  F  F10  1  0.76851925  0.08058668  0.88852962  1.0
  F  F11  1  0.26851925  0.91941332  0.61147038  1.0
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