Basic Information
Formula
Sr2HgPd2
MP-ID
mp-3202468
Elements
3
Sites
5
Density
7.6989
g/cm³
Volume
126.97
ų
Cell a
5.9181
Å
Cell b
5.9181
Å
Cell c
5.9181
Å
α Angle
133.52
°
β Angle
119.21
°
γ Angle
79.83
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 17.74 | 4.9990 | 19.4 | (1,0,0) |
| 19.56 | 4.5391 | 42.9 | (1,1,-1) |
| 24.16 | 3.6830 | 1.5 | (1,-1,0) |
| 29.84 | 2.9944 | 5.6 | (1,-1,1) |
| 31.28 | 2.8600 | 99.7 | (2,0,-1) |
| 33.17 | 2.7009 | 31.1 | (2,1,-1) |
| 35.34 | 2.5397 | 6.5 | (2,1,-2) |
| 35.93 | 2.4995 | 5.9 | (2,0,0) |
| 37.01 | 2.4289 | 100.0 | (2,-1,0) |
| 38.55 | 2.3354 | 36.4 | (1,-1,-1) |
| 39.71 | 2.2696 | 21.5 | (2,2,-2) |
| 42.74 | 2.1159 | 4.6 | (2,-1,-1) |
| 43.58 | 2.0766 | 11.0 | (2,0,-2) |
| 46.58 | 1.9497 | 6.1 | (2,-1,1) |
| 46.91 | 1.9368 | 4.3 | (3,0,-1) |
| 46.91 | 1.9368 | 13.0 | (2,1,0) |
| 47.03 | 1.9322 | 5.1 | (3,1,-2) |
| 47.03 | 1.9322 | 1.7 | (1,3,-2) |
| 49.50 | 1.8415 | 2.9 | (2,-2,0) |
| 51.75 | 1.7666 | 8.9 | (3,0,-2) |
| 51.75 | 1.7666 | 8.9 | (1,2,0) |
| 53.72 | 1.7064 | 2.6 | (1,1,-3) |
| 53.88 | 1.7017 | 5.7 | (3,-1,0) |
| 53.88 | 1.7017 | 5.7 | (0,2,-3) |
Energy Properties
Formation Energy/atom
-0.62039
eV/atom
Energy/atom
-25.73640
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-25.7364
eV/atom
Volume/atom
25.39
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sr · 0.400
Element Family
N/A
Solute Fraction
0.600
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.441
Family
Sr-rich Multi-Component
Matrix Element
Sr · 0.400
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3202468
Reference Citation
The crystal structure and related material properties of Sr2HgPd2 were obtained from the Materials Project database (MP-ID: mp-3202468, 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_Sr2HgPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91809448
_cell_length_b 5.91809378
_cell_length_c 5.91809404
_cell_angle_alpha 133.51652167
_cell_angle_beta 119.20868002
_cell_angle_gamma 79.83080295
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2HgPd2
_chemical_formula_sum 'Sr2 Hg1 Pd2'
_cell_volume 126.96670439
_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
Sr Sr0 1 0.70077596 0.20077596 0.50000000 1.0
Sr Sr1 1 0.29922404 0.79922404 0.50000000 1.0
Hg Hg2 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd3 1 0.73085955 0.50000000 0.23085955 1.0
Pd Pd4 1 0.26914045 0.50000000 0.76914045 1.0
