Sb3Pd8
Traditional Materials TRAMP-ID: mp-669525 · Space group: R3c (#161)
Basic Information
Formula
Sb3Pd8
MP-ID
mp-669525
Elements
2
Sites
44
Density
10.2074
g/cm³
Volume
791.69
ų
Cell a
15.6757
Å
Cell b
15.6757
Å
Cell c
15.6757
Å
α Angle
28.82
°
β Angle
28.82
°
γ Angle
28.82
°
Space Group
R3c
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
hR
Stability
No
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 |
|---|---|---|---|
| 11.79 | 7.5072 | 5.0 | (2,2,2) |
| 20.53 | 4.3257 | 1.2 | (3,3,2) |
| 23.56 | 3.7761 | 1.6 | (2,1,0) |
| 23.70 | 3.7536 | 5.1 | (4,4,4) |
| 25.73 | 3.4619 | 3.1 | (3,2,1) |
| 26.68 | 3.3414 | 3.4 | (2,0,0) |
| 27.56 | 3.2362 | 1.6 | (2,2,0) |
| 29.02 | 3.0770 | 3.1 | (4,3,2) |
| 30.78 | 2.9049 | 4.6 | (5,5,4) |
| 30.86 | 2.8972 | 3.7 | (4,2,2) |
| 33.12 | 2.7050 | 5.0 | (5,4,3) |
| 34.51 | 2.5987 | 2.9 | (6,5,5) |
| 35.19 | 2.5500 | 4.1 | (2,-1,0) |
| 35.19 | 2.5500 | 8.2 | (2,0,-1) |
| 35.89 | 2.5024 | 1.1 | (6,6,6) |
| 36.06 | 2.4909 | 1.5 | (3,1,0) |
| 36.57 | 2.4573 | 3.4 | (3,2,0) |
| 37.81 | 2.3796 | 70.2 | (6,5,4) |
| 37.90 | 2.3739 | 3.6 | (4,2,1) |
| 38.64 | 2.3300 | 9.5 | (6,4,4) |
| 38.71 | 2.3260 | 1.4 | (4,3,1) |
| 40.03 | 2.2525 | 100.0 | (2,-1,-1) |
| 40.61 | 2.2218 | 1.2 | (5,3,2) |
| 41.68 | 2.1671 | 3.8 | (5,4,2) |
Energy Properties
Formation Energy/atom
-0.29297
eV/atom
Energy/atom
-24.00230
eV/atom
Energy above Hull
0.1548
eV/atom
Uncorrected Energy
-5.1905
eV/atom
Volume/atom
17.99
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
0.0003
μB
Mag. Ordering
NM
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 · 0.727
Element Family
N/A
Solute Fraction
0.273
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.618
Family
Binary Alloy
Matrix Element
Pd · 0.727
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-669525
Reference Citation
The crystal structure and related material properties of Sb3Pd8 were obtained from the Materials Project database (MP-ID: mp-669525, 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_Sb3Pd8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.67567469
_cell_length_b 15.67567469
_cell_length_c 15.67567447
_cell_angle_alpha 28.82334588
_cell_angle_beta 28.82334588
_cell_angle_gamma 28.82334603
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb3Pd8
_chemical_formula_sum 'Sb12 Pd32'
_cell_volume 791.69063510
_cell_formula_units_Z 4
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
Sb Sb0 1 0.06865800 0.06865800 0.06865800 1.0
Sb Sb1 1 0.56865800 0.56865800 0.56865800 1.0
Sb Sb2 1 0.42290300 0.42290300 0.42290300 1.0
Sb Sb3 1 0.92290300 0.92290300 0.92290300 1.0
Sb Sb4 1 0.79230400 0.79230400 0.79230400 1.0
Sb Sb5 1 0.29230400 0.29230400 0.29230400 1.0
Sb Sb6 1 0.41113300 0.82284600 0.20336600 1.0
Sb Sb7 1 0.82284600 0.20336600 0.41113300 1.0
Sb Sb8 1 0.20336600 0.41113300 0.82284600 1.0
Sb Sb9 1 0.32284600 0.91113300 0.70336600 1.0
Sb Sb10 1 0.91113300 0.70336600 0.32284600 1.0
Sb Sb11 1 0.70336600 0.32284600 0.91113300 1.0
Pd Pd12 1 0.32611400 0.61125900 0.05435100 1.0
Pd Pd13 1 0.61125900 0.05435100 0.32611400 1.0
Pd Pd14 1 0.05435100 0.32611400 0.61125900 1.0
Pd Pd15 1 0.11125900 0.82611400 0.55435100 1.0
Pd Pd16 1 0.82611400 0.55435100 0.11125900 1.0
Pd Pd17 1 0.55435100 0.11125900 0.82611400 1.0
Pd Pd18 1 0.00856000 0.00856000 0.00856000 1.0
Pd Pd19 1 0.50856000 0.50856000 0.50856000 1.0
Pd Pd20 1 0.67662500 0.67662500 0.67662500 1.0
Pd Pd21 1 0.17662500 0.17662500 0.17662500 1.0
Pd Pd22 1 0.72617900 0.37499700 0.01511300 1.0
Pd Pd23 1 0.37499700 0.01511300 0.72617900 1.0
Pd Pd24 1 0.01511300 0.72617900 0.37499700 1.0
Pd Pd25 1 0.87499700 0.22617900 0.51511300 1.0
Pd Pd26 1 0.22617900 0.51511300 0.87499700 1.0
Pd Pd27 1 0.51511300 0.87499700 0.22617900 1.0
Pd Pd28 1 0.39490900 0.71296700 0.08605700 1.0
Pd Pd29 1 0.71296700 0.08605700 0.39490900 1.0
Pd Pd30 1 0.08605700 0.39490900 0.71296700 1.0
Pd Pd31 1 0.21296700 0.89490900 0.58605700 1.0
Pd Pd32 1 0.89490900 0.58605700 0.21296700 1.0
Pd Pd33 1 0.58605700 0.21296700 0.89490900 1.0
Pd Pd34 1 0.36574000 0.36574000 0.36574000 1.0
Pd Pd35 1 0.86574000 0.86574000 0.86574000 1.0
Pd Pd36 1 0.73662400 0.73662400 0.73662400 1.0
Pd Pd37 1 0.23662400 0.23662400 0.23662400 1.0
Pd Pd38 1 0.79799400 0.41280800 0.09519600 1.0
Pd Pd39 1 0.41280800 0.09519600 0.79799400 1.0
Pd Pd40 1 0.09519600 0.79799400 0.41280800 1.0
Pd Pd41 1 0.91280800 0.29799400 0.59519600 1.0
Pd Pd42 1 0.29799400 0.59519600 0.91280800 1.0
Pd Pd43 1 0.59519600 0.91280800 0.29799400 1.0
