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HfPd5

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-865166 · Space group: Cmmm (#65)

Basic Information

Formula
HfPd5
MP-ID
mp-865166
Elements
2
Sites
6
Density
12.6343
g/cm³
Volume
93.39
ų
Cell a
3.9943
Å
Cell b
6.1930
Å
Cell c
3.9886
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
108.81
°
Space Group
Cmmm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic C
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 23)
2θd (Å)Ihkl
15.11 5.8622 5.7 (0,1,0)
22.29 3.9886 1.8 (0,0,1)
23.53 3.7809 1.5 (1,-1,0)
23.53 3.7809 1.5 (1,0,0)
27.04 3.2977 2.7 (0,1,1)
32.04 2.7934 1.5 (1,-2,0)
32.63 2.7440 2.5 (1,-1,1)
39.38 2.2881 100.0 (1,-2,1)
39.38 2.2881 100.0 (1,1,1)
45.41 1.9972 33.2 (2,-1,0)
45.48 1.9943 33.1 (0,0,2)
46.47 1.9541 30.9 (0,3,0)
66.23 1.4112 21.2 (2,-1,2)
67.00 1.3967 10.2 (2,-4,0)
67.00 1.3967 10.2 (2,2,0)
67.06 1.3957 20.3 (0,3,2)
79.81 1.2017 12.4 (3,-3,1)
79.81 1.2017 12.4 (3,0,1)
79.91 1.2005 24.8 (1,-2,3)
81.35 1.1828 11.8 (1,-5,1)
81.35 1.1828 11.8 (1,4,1)
84.73 1.1440 10.8 (2,-4,2)
84.73 1.1440 10.8 (2,2,2)
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Energy Properties

Formation Energy/atom
-0.65016
eV/atom
Energy/atom
-27.30911
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-27.3091
eV/atom
Volume/atom
15.57
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
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
167.044
GPa
GVRH
68.884
GPa
Young's Modulus E
181.679
GPa
Poisson Ratio ν
0.319
Pugh Ratio K/G
2.425
Vickers Hardness Est.
5.438
GPa
Ductility
Brittle
Anisotropy
0.592
Lame λ
121.121
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pd · 0.833
Element Family
N/A
Solute Fraction
0.167
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.712
Family
Binary Alloy
Matrix Element
Pd · 0.833

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.5920
Homogeneous Poisson ν
0.3190
Debye Temperature
311.7
K
Sound Velocity
2,614.4
m/s
Homogeneity
0.3190

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-865166
Reference Citation

The crystal structure and related material properties of HfPd5 were obtained from the Materials Project database (MP-ID: mp-865166, 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_HfPd5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99430556
_cell_length_b   6.19301232
_cell_length_c   3.98859924
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   108.81327620
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfPd5
_chemical_formula_sum   'Hf1 Pd5'
_cell_volume   93.39388901
_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
  Hf  Hf0  1  0.00000000  0.00000000  0.00000000  1.0
  Pd  Pd1  1  0.66341868  0.32683636  0.00000000  1.0
  Pd  Pd2  1  0.33658232  0.67316464  0.00000000  1.0
  Pd  Pd3  1  0.50000000  -0.00000000  0.49999800  1.0
  Pd  Pd4  1  0.16583394  0.33166887  0.49999800  1.0
  Pd  Pd5  1  0.83416606  0.66833113  0.49999800  1.0
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