Navigation

HEAS Data Platform · Materials Science Database

MgPbF6

Elasticity Data ELA

MP-ID: mp-19734 · Space group: R-3 (#148)

Basic Information

Formula
MgPbF6
MP-ID
mp-19734
Elements
3
Sites
8
Density
5.3183
g/cm³
Volume
107.87
ų
Cell a
5.5903
Å
Cell b
5.5903
Å
Cell c
5.5903
Å
α Angle
54.56
°
β Angle
54.56
°
γ Angle
54.56
°
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
18.71 4.7432 28.9 (1,1,1)
20.97 4.2367 67.0 (1,0,0)
23.63 3.7655 100.0 (1,1,0)
32.25 2.7757 38.2 (2,1,1)
35.02 2.5623 6.3 (1,0,-1)
35.02 2.5623 12.6 (1,-1,0)
37.54 2.3957 17.6 (2,2,1)
37.94 2.3716 2.2 (2,2,2)
39.99 2.2544 12.5 (2,1,0)
39.99 2.2544 25.0 (2,0,1)
41.17 2.1925 9.4 (1,1,-1)
41.17 2.1925 4.7 (1,-1,1)
42.68 2.1184 10.7 (2,0,0)
42.68 2.1184 5.4 (0,2,0)
48.34 1.8828 16.4 (2,2,0)
49.31 1.8481 8.4 (3,2,2)
52.28 1.7499 6.4 (3,1,1)
52.58 1.7405 21.3 (3,2,1)
52.58 1.7405 10.7 (2,3,1)
55.13 1.6659 12.2 (2,0,-1)
55.67 1.6510 2.8 (3,2,3)
55.67 1.6510 5.6 (3,3,2)
56.35 1.6327 5.8 (2,1,-1)
56.35 1.6327 11.5 (2,-1,1)
Get direct link

Energy Properties

Formation Energy/atom
-2.85339
eV/atom
Energy/atom
-4.95722
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.6270
eV/atom
Volume/atom
13.48
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
3.041
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
20.958
GPa
GVRH
19.324
GPa
Young's Modulus E
44.343
GPa
Poisson Ratio ν
0.147
Pugh Ratio K/G
1.085
Vickers Hardness Est.
7.284
GPa
Ductility
Ductile
Anisotropy
4.929
Lame λ
8.075
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
4.9290
Homogeneous Poisson ν
0.1470
Debye Temperature
299.1
K
Sound Velocity
2,093.1
m/s
Homogeneity
0.1470

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-19734
Reference Citation

The crystal structure and related material properties of MgPbF6 were obtained from the Materials Project database (MP-ID: mp-19734, 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_MgPbF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59028791
_cell_length_b   5.59028760
_cell_length_c   5.59028797
_cell_angle_alpha   54.56099888
_cell_angle_beta   54.56100263
_cell_angle_gamma   54.56099837
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgPbF6
_chemical_formula_sum   'Mg1 Pb1 F6'
_cell_volume   107.87364291
_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
  Mg  Mg0  1  -0.00000000  0.00000000  0.00000000  1.0
  Pb  Pb1  1  0.50000000  0.50000000  0.50000000  1.0
  F  F2  1  0.38401557  0.10179274  0.75849426  1.0
  F  F3  1  0.10179274  0.75849426  0.38401557  1.0
  F  F4  1  0.24150574  0.61598443  0.89820726  1.0
  F  F5  1  0.89820726  0.24150574  0.61598443  1.0
  F  F6  1  0.61598443  0.89820726  0.24150574  1.0
  F  F7  1  0.75849426  0.38401557  0.10179274  1.0
Get direct link