Basic Information
Formula
Re3Tc3Pd2
MP-ID
mp-3202466
Elements
3
Sites
8
Density
15.2355
g/cm³
Volume
116.13
ų
Cell a
5.5257
Å
Cell b
5.5257
Å
Cell c
4.3916
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
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 22)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 18.54 | 4.7854 | 5.5 | (1,0,-1,0) |
| 20.22 | 4.3916 | 7.9 | (0,0,0,1) |
| 27.57 | 3.2356 | 1.4 | (1,0,-1,1) |
| 37.59 | 2.3927 | 9.3 | (0,2,-2,0) |
| 37.59 | 2.3927 | 18.6 | (2,0,-2,0) |
| 38.50 | 2.3386 | 1.1 | (2,-1,-1,1) |
| 41.11 | 2.1958 | 25.3 | (0,0,0,2) |
| 43.05 | 2.1011 | 100.0 | (2,0,-2,1) |
| 45.45 | 1.9957 | 1.2 | (1,0,-1,2) |
| 56.92 | 1.6178 | 16.8 | (2,0,-2,2) |
| 61.89 | 1.4993 | 1.0 | (3,0,-3,1) |
| 67.84 | 1.3814 | 5.4 | (2,-4,2,0) |
| 67.84 | 1.3814 | 5.4 | (2,2,-4,0) |
| 67.84 | 1.3814 | 5.4 | (4,-2,-2,0) |
| 76.25 | 1.2487 | 18.4 | (2,0,-2,3) |
| 80.24 | 1.1964 | 2.0 | (4,-4,0,0) |
| 82.50 | 1.1693 | 12.7 | (2,2,-4,2) |
| 82.50 | 1.1693 | 6.3 | (4,-2,-2,2) |
| 83.81 | 1.1543 | 4.6 | (0,4,-4,1) |
| 83.81 | 1.1543 | 4.6 | (4,-4,0,1) |
| 83.81 | 1.1543 | 4.6 | (4,0,-4,1) |
| 89.20 | 1.0979 | 2.8 | (0,0,0,4) |
Energy Properties
Formation Energy/atom
-0.07649
eV/atom
Energy/atom
-35.20733
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-35.2073
eV/atom
Volume/atom
14.52
ų
c/a Ratio
0.7948
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
Re · 0.375
Element Family
N/A
Solute Fraction
0.625
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.402
Family
Re-rich Multi-Component
Matrix Element
Re · 0.375
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3202466
Reference Citation
The crystal structure and related material properties of Re3Tc3Pd2 were obtained from the Materials Project database (MP-ID: mp-3202466, 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_Re3Tc3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52571773
_cell_length_b 5.52571876
_cell_length_c 4.39160447
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999969
_symmetry_Int_Tables_number 1
_chemical_formula_structural Re3Tc3Pd2
_chemical_formula_sum 'Re3 Tc3 Pd2'
_cell_volume 116.12649664
_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
Re Re0 1 0.84142957 0.15857043 0.75000000 1.0
Re Re1 1 0.31714086 0.15857043 0.75000000 1.0
Re Re2 1 0.84142957 0.68285914 0.75000000 1.0
Tc Tc3 1 0.15783315 0.84216685 0.25000000 1.0
Tc Tc4 1 0.68433369 0.84216685 0.25000000 1.0
Tc Tc5 1 0.15783315 0.31566631 0.25000000 1.0
Pd Pd6 1 0.66666700 0.33333300 0.25000000 1.0
Pd Pd7 1 0.33333300 0.66666700 0.75000000 1.0
