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ZnPbF6

Elasticity Data ELA

MP-ID: mp-13610 · Space group: R-3 (#148)

Basic Information

Formula
ZnPbF6
MP-ID
mp-13610
Elements
3
Sites
8
Density
5.8606
g/cm³
Volume
109.54
ų
Cell a
5.6495
Å
Cell b
5.6495
Å
Cell c
5.6495
Å
α Angle
53.97
°
β Angle
53.97
°
γ Angle
53.97
°
Space Group
R-3
Point Group
-3
Crystal System
Trigonal
Bravais Lattice
Trigonal R
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
18.44 4.8120 11.8 (1,1,1)
20.93 4.2438 26.1 (1,0,0)
23.52 3.7818 100.0 (1,1,0)
31.96 2.8005 41.3 (2,1,1)
35.00 2.5634 7.2 (1,-1,0)
35.00 2.5634 14.3 (1,0,-1)
37.14 2.4205 4.8 (2,1,2)
37.14 2.4205 2.4 (2,2,1)
37.38 2.4060 3.2 (2,2,2)
39.84 2.2624 17.6 (2,0,1)
41.14 2.1942 3.8 (1,-1,1)
41.14 2.1942 1.9 (1,1,-1)
42.61 2.1219 5.9 (0,2,0)
42.61 2.1219 11.8 (2,0,0)
48.12 1.8909 10.6 (2,0,2)
48.12 1.8909 5.3 (2,2,0)
48.68 1.8704 3.5 (3,2,2)
51.96 1.7599 2.6 (3,1,1)
52.14 1.7543 21.0 (3,1,2)
52.14 1.7543 10.5 (3,2,1)
54.92 1.6717 6.1 (3,2,3)
54.92 1.6717 3.0 (3,3,2)
55.09 1.6669 1.7 (2,-1,0)
55.09 1.6669 3.3 (2,0,-1)
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Energy Properties

Formation Energy/atom
-2.39571
eV/atom
Energy/atom
-4.45319
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.7446
eV/atom
Volume/atom
13.69
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
1.957
eV
Direct Gap
Yes
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
20.125
GPa
GVRH
16.281
GPa
Young's Modulus E
38.469
GPa
Poisson Ratio ν
0.181
Pugh Ratio K/G
1.236
Vickers Hardness Est.
4.983
GPa
Ductility
Ductile
Anisotropy
5.389
Lame λ
9.271
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.750
Element Family
Metalloid-Nonmetal
Solute Fraction
0.250
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
5.3890
Homogeneous Poisson ν
0.1810
Debye Temperature
256.7
K
Sound Velocity
1,836.4
m/s
Homogeneity
0.1810

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-13610
Reference Citation

The crystal structure and related material properties of ZnPbF6 were obtained from the Materials Project database (MP-ID: mp-13610, 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_ZnPbF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64952744
_cell_length_b   5.64952784
_cell_length_c   5.64952804
_cell_angle_alpha   53.96839588
_cell_angle_beta   53.96839584
_cell_angle_gamma   53.96840591
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnPbF6
_chemical_formula_sum   'Zn1 Pb1 F6'
_cell_volume   109.53813009
_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
  Zn  Zn0  1  0.00000000  0.00000000  -0.00000000  1.0
  Pb  Pb1  1  0.50000000  0.50000000  0.50000000  1.0
  F  F2  1  0.39174329  0.09773712  0.75742112  1.0
  F  F3  1  0.09773712  0.75742112  0.39174329  1.0
  F  F4  1  0.24257888  0.60825671  0.90226288  1.0
  F  F5  1  0.90226288  0.24257888  0.60825671  1.0
  F  F6  1  0.60825671  0.90226288  0.24257888  1.0
  F  F7  1  0.75742112  0.39174329  0.09773712  1.0
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