Basic Information
Formula
Sm2(P2Pd7)3
MP-ID
mp-3293495
Elements
3
Sites
29
Density
10.0817
g/cm³
Volume
448.23
ų
Cell a
8.5903
Å
Cell b
8.5903
Å
Cell c
8.5903
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.30 | 3.6629 | 1.2 | (2,1,0) |
| 32.97 | 2.7165 | 31.0 | (2,1,-1) |
| 36.22 | 2.4798 | 24.2 | (1,3,0) |
| 36.22 | 2.4798 | 8.1 | (3,1,0) |
| 38.51 | 2.3380 | 4.2 | (2,3,0) |
| 38.51 | 2.3380 | 100.0 | (2,2,-1) |
| 42.07 | 2.1476 | 10.7 | (0,2,-2) |
| 42.07 | 2.1476 | 21.3 | (4,2,2) |
| 44.10 | 2.0535 | 29.1 | (3,1,-1) |
| 44.76 | 2.0247 | 8.7 | (3,3,0) |
| 47.32 | 1.9208 | 2.2 | (3,2,-1) |
| 49.18 | 1.8526 | 1.1 | (1,4,0) |
| 49.79 | 1.8315 | 3.9 | (2,4,0) |
| 49.79 | 1.8315 | 11.6 | (4,2,0) |
| 54.47 | 1.6847 | 2.2 | (3,1,-2) |
| 61.02 | 1.5186 | 5.2 | (4,4,0) |
| 63.11 | 1.4732 | 3.6 | (3,4,-1) |
| 63.11 | 1.4732 | 6.6 | (4,3,-1) |
| 65.16 | 1.4317 | 18.5 | (5,3,0) |
| 65.16 | 1.4317 | 12.0 | (3,0,-3) |
| 66.67 | 1.4028 | 10.5 | (4,1,-2) |
| 66.67 | 1.4028 | 3.5 | (3,-1,-3) |
| 67.18 | 1.3935 | 1.4 | (6,2,2) |
| 69.16 | 1.3582 | 2.2 | (4,2,-2) |
Energy Properties
Formation Energy/atom
-0.66696
eV/atom
Energy/atom
-21.20654
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.2065
eV/atom
Volume/atom
15.46
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293495
Reference Citation
The crystal structure and related material properties of Sm2(P2Pd7)3 were obtained from the Materials Project database (MP-ID: mp-3293495, 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_Sm2(P2Pd7)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.59026023
_cell_length_b 8.59026089
_cell_length_c 8.59026061
_cell_angle_alpha 60.00000109
_cell_angle_beta 59.99999854
_cell_angle_gamma 59.99999503
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2(P2Pd7)3
_chemical_formula_sum 'Sm2 P6 Pd21'
_cell_volume 448.23317619
_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
Sm Sm0 1 0.25000000 0.25000000 0.25000000 1.0
Sm Sm1 1 0.75000000 0.75000000 0.75000000 1.0
P P2 1 0.74015275 0.25984725 0.25984725 1.0
P P3 1 0.25984725 0.74015275 0.74015275 1.0
P P4 1 0.25984725 0.74015275 0.25984725 1.0
P P5 1 0.74015275 0.25984725 0.74015275 1.0
P P6 1 0.25984725 0.25984725 0.74015275 1.0
P P7 1 0.74015275 0.74015275 0.25984725 1.0
Pd Pd8 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd9 1 0.38590526 0.38590526 0.38590526 1.0
Pd Pd10 1 0.61409474 0.61409474 0.61409474 1.0
Pd Pd11 1 0.38590526 0.38590526 0.84228223 1.0
Pd Pd12 1 0.38590526 0.84228223 0.38590526 1.0
Pd Pd13 1 0.61409474 0.61409474 0.15771777 1.0
Pd Pd14 1 0.61409474 0.15771777 0.61409474 1.0
Pd Pd15 1 0.84228223 0.38590526 0.38590526 1.0
Pd Pd16 1 0.15771777 0.61409474 0.61409474 1.0
Pd Pd17 1 0.34482954 1.00000000 0.00000000 1.0
Pd Pd18 1 0.65517046 0.00000000 0.00000000 1.0
Pd Pd19 1 1.00000000 0.34482954 0.65517046 1.0
Pd Pd20 1 0.00000000 0.65517046 0.34482954 1.0
Pd Pd21 1 1.00000000 0.34482954 0.00000000 1.0
Pd Pd22 1 0.65517046 0.00000000 0.34482954 1.0
Pd Pd23 1 0.00000000 0.65517046 1.00000000 1.0
Pd Pd24 1 0.34482954 1.00000000 0.65517046 1.0
Pd Pd25 1 0.00000000 0.00000000 0.34482954 1.0
Pd Pd26 1 0.00000000 0.00000000 0.65517046 1.0
Pd Pd27 1 0.65517046 0.34482954 0.00000000 1.0
Pd Pd28 1 0.34482954 0.65517046 1.00000000 1.0
