HgPd3
Traditional Materials TRAMP-ID: mp-977129 · Space group: P6_3/mmc (#194)
Basic Information
Formula
HgPd3
MP-ID
mp-977129
Elements
2
Sites
8
Density
13.2405
g/cm³
Volume
130.39
ų
Cell a
5.6805
Å
Cell b
5.6805
Å
Cell c
4.6661
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
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 22)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 18.03 | 4.9194 | 2.9 | (1,0,-1,0) |
| 26.33 | 3.3854 | 3.5 | (1,0,-1,1) |
| 26.33 | 3.3854 | 7.0 | (1,-1,0,1) |
| 31.50 | 2.8402 | 2.9 | (2,-1,-1,0) |
| 31.50 | 2.8402 | 1.4 | (1,-2,1,0) |
| 36.53 | 2.4597 | 23.8 | (2,0,-2,0) |
| 38.59 | 2.3331 | 27.3 | (0,0,0,2) |
| 41.50 | 2.1759 | 100.0 | (2,0,-2,1) |
| 50.63 | 1.8028 | 2.5 | (2,-1,-1,2) |
| 53.02 | 1.7273 | 1.9 | (3,-1,-2,1) |
| 54.19 | 1.6927 | 15.2 | (2,0,-2,2) |
| 62.64 | 1.4830 | 1.1 | (1,0,-1,3) |
| 65.76 | 1.4201 | 16.9 | (4,-2,-2,0) |
| 71.81 | 1.3146 | 3.3 | (2,0,-2,-3) |
| 71.81 | 1.3146 | 16.3 | (2,0,-2,3) |
| 72.13 | 1.3096 | 1.0 | (4,-3,-1,1) |
| 77.63 | 1.2299 | 1.8 | (4,-4,0,0) |
| 78.92 | 1.2131 | 13.4 | (4,-2,-2,2) |
| 78.92 | 1.2131 | 6.7 | (2,-4,2,2) |
| 80.82 | 1.1892 | 4.8 | (4,0,-4,1) |
| 80.82 | 1.1892 | 9.5 | (4,-4,0,1) |
| 82.73 | 1.1665 | 3.0 | (0,0,0,4) |
Energy Properties
Formation Energy/atom
-0.10720
eV/atom
Energy/atom
-4.06953
eV/atom
Energy above Hull
0.0284
eV/atom
Uncorrected Energy
-29.6792
eV/atom
Volume/atom
16.30
ų
c/a Ratio
0.8214
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0003
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
Pd · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.622
Family
Binary Alloy
Matrix Element
Pd · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-977129
Reference Citation
The crystal structure and related material properties of HgPd3 were obtained from the Materials Project database (MP-ID: mp-977129, 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_HgPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68046879
_cell_length_b 5.68046826
_cell_length_c 4.66609188
_cell_angle_alpha 90.00000010
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999646
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgPd3
_chemical_formula_sum 'Hg2 Pd6'
_cell_volume 130.39239102
_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
Hg Hg0 1 0.33333634 0.66666866 0.75000000 1.0
Hg Hg1 1 0.66666498 0.33333351 0.25000000 1.0
Pd Pd2 1 0.16454449 0.32908789 0.25000000 1.0
Pd Pd3 1 0.67091141 0.83545622 0.25000001 1.0
Pd Pd4 1 0.16454444 0.83545858 0.25000000 1.0
Pd Pd5 1 0.83545358 0.67091035 0.75000000 1.0
Pd Pd6 1 0.32908928 0.16454459 0.75000000 1.0
Pd Pd7 1 0.83545548 0.16454219 0.75000000 1.0
