HPd
Traditional Materials TRAMP-ID: mp-1184548 · Space group: P6_3mc (#186)
Basic Information
Formula
HPd
MP-ID
mp-1184548
Elements
2
Sites
4
Density
9.5290
g/cm³
Volume
37.44
ų
Cell a
2.9229
Å
Cell b
2.9229
Å
Cell c
5.0606
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 14)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 35.46 | 2.5313 | 24.0 | (1,0,-1,0) |
| 35.48 | 2.5303 | 31.0 | (0,0,0,2) |
| 39.82 | 2.2639 | 100.0 | (1,0,-1,1) |
| 51.04 | 1.7895 | 16.2 | (1,0,-1,2) |
| 63.67 | 1.4614 | 11.1 | (2,-1,-1,0) |
| 63.67 | 1.4614 | 5.6 | (1,1,-2,0) |
| 66.62 | 1.4037 | 21.7 | (1,0,-1,3) |
| 75.05 | 1.2656 | 1.7 | (2,0,-2,0) |
| 75.06 | 1.2655 | 13.4 | (2,-1,-1,2) |
| 75.06 | 1.2655 | 6.7 | (1,1,-2,2) |
| 75.08 | 1.2652 | 3.3 | (0,0,0,4) |
| 77.79 | 1.2278 | 13.6 | (2,0,-2,1) |
| 85.85 | 1.1319 | 3.6 | (2,0,-2,2) |
| 85.88 | 1.1317 | 3.6 | (1,0,-1,4) |
Energy Properties
Formation Energy/atom
-0.08935
eV/atom
Energy/atom
-13.29713
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.2971
eV/atom
Volume/atom
9.36
ų
c/a Ratio
1.7314
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
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
H · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.624
Family
Binary Alloy
Matrix Element
H · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1184548
Reference Citation
The crystal structure and related material properties of HPd were obtained from the Materials Project database (MP-ID: mp-1184548, 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
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_HPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.92286132
_cell_length_b 2.92286132
_cell_length_c 5.06062745
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000448
_symmetry_Int_Tables_number 1
_chemical_formula_structural HPd
_chemical_formula_sum 'H2 Pd2'
_cell_volume 37.44134129
_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
H H0 1 -0.00000000 0.00000000 0.00954745 1.0
H H1 1 0.33333500 0.66666800 0.50954745 1.0
Pd Pd2 1 -0.00000000 -0.00000000 0.36545355 1.0
Pd Pd3 1 0.33333500 0.66666800 0.86545355 1.0
