Navigation

HEAS Data Platform · Materials Science Database

PdF4

Elasticity Data ELA

MP-ID: mp-13868 · Space group: Fdd2 (#43)

Basic Information

Formula
PdF4
MP-ID
mp-13868
Elements
2
Sites
10
Density
4.8905
g/cm³
Volume
123.88
ų
Cell a
5.4152
Å
Cell b
5.4152
Å
Cell c
5.5095
Å
α Angle
105.93
°
β Angle
105.93
°
γ Angle
116.19
°
Space Group
Fdd2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic F
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
20.57 4.3180 100.0 (1,0,-1)
27.11 3.2891 26.2 (1,-1,1)
27.11 3.2891 26.2 (1,-1,-1)
34.00 2.6364 6.4 (0,1,-2)
34.00 2.6364 19.3 (1,0,-2)
34.54 2.5970 18.0 (2,-1,0)
34.54 2.5970 6.0 (1,-2,0)
36.75 2.4454 11.2 (1,1,-2)
37.00 2.4295 16.0 (2,0,-1)
38.23 2.3540 2.3 (0,0,2)
41.84 2.1590 2.9 (0,2,-2)
41.84 2.1590 8.8 (2,0,-2)
43.18 2.0953 1.6 (1,-1,2)
43.18 2.0953 1.6 (1,-1,-2)
44.23 2.0476 9.3 (2,-1,-2)
44.23 2.0476 3.1 (1,-2,-1)
49.76 1.8324 8.0 (2,1,-2)
52.09 1.7559 1.8 (0,1,-3)
52.09 1.7559 5.3 (1,0,-3)
53.22 1.7212 5.0 (3,-2,0)
53.22 1.7212 1.7 (2,-3,0)
54.26 1.6906 7.7 (2,0,-3)
54.26 1.6906 3.9 (2,0,1)
54.26 1.6906 3.9 (0,2,1)
Get direct link

Energy Properties

Formation Energy/atom
-1.49644
eV/atom
Energy/atom
-4.06408
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-8.4136
eV/atom
Volume/atom
12.39
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.618
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
37.214
GPa
GVRH
18.844
GPa
Young's Modulus E
48.368
GPa
Poisson Ratio ν
0.283
Pugh Ratio K/G
1.975
Vickers Hardness Est.
2.026
GPa
Ductility
Brittle
Anisotropy
1.452
Lame λ
24.651
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.800
Element Family
Metalloid-Nonmetal
Solute Fraction
0.200
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.4520
Homogeneous Poisson ν
0.2830
Debye Temperature
336.8
K
Sound Velocity
2,188.0
m/s
Homogeneity
0.2830

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-13868
Reference Citation

The crystal structure and related material properties of PdF4 were obtained from the Materials Project database (MP-ID: mp-13868, 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_PdF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41514700
_cell_length_b   5.41514666
_cell_length_c   5.50946934
_cell_angle_alpha   105.93271602
_cell_angle_beta   105.93270405
_cell_angle_gamma   116.19456823
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PdF4
_chemical_formula_sum   'Pd2 F8'
_cell_volume   123.87576309
_cell_formula_units_Z   2
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
  Pd  Pd0  1  0.73969768  0.23969768  0.50000000  1.0
  Pd  Pd1  1  0.98969768  0.98969768  -0.00000000  1.0
  F  F2  1  0.97117078  0.74863568  0.18518604  1.0
  F  F3  1  0.56345065  0.78598575  0.81481396  1.0
  F  F4  1  0.01913268  0.29580748  0.31226028  1.0
  F  F5  1  0.98354720  0.70687441  0.68773972  1.0
  F  F6  1  0.04580748  0.26913268  0.81226028  1.0
  F  F7  1  0.45687441  0.23354720  0.18773972  1.0
  F  F8  1  0.53598575  0.81345065  0.31481396  1.0
  F  F9  1  0.49863568  0.22117078  0.68518604  1.0
Get direct link