Basic Information
Formula
PrSbPd
MP-ID
mp-1018899
Elements
3
Sites
6
Density
8.2128
g/cm³
Volume
149.25
ų
Cell a
4.5975
Å
Cell b
4.5978
Å
Cell c
8.1527
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 21.80 | 4.0764 | 7.5 | (0,0,0,2) |
| 22.33 | 3.9816 | 1.3 | (1,0,-1,0) |
| 31.41 | 2.8485 | 50.0 | (0,1,-1,2) |
| 31.41 | 2.8483 | 100.0 | (1,0,-1,2) |
| 39.19 | 2.2989 | 57.2 | (1,1,-2,0) |
| 39.19 | 2.2987 | 28.6 | (2,-1,-1,0) |
| 44.45 | 2.0382 | 19.9 | (0,0,0,4) |
| 45.29 | 2.0024 | 4.1 | (1,1,-2,2) |
| 45.29 | 2.0023 | 2.1 | (2,-1,-1,2) |
| 51.05 | 1.7890 | 12.7 | (0,2,-2,2) |
| 51.06 | 1.7889 | 25.3 | (2,0,-2,2) |
| 60.73 | 1.5251 | 31.1 | (1,1,-2,4) |
| 60.73 | 1.5251 | 15.6 | (2,-1,-1,4) |
| 66.19 | 1.4119 | 11.5 | (1,2,-3,2) |
| 66.19 | 1.4118 | 11.5 | (2,1,-3,2) |
| 66.20 | 1.4118 | 11.5 | (3,-1,-2,2) |
| 71.02 | 1.3273 | 4.9 | (0,3,-3,0) |
| 71.02 | 1.3272 | 9.7 | (3,0,-3,0) |
| 73.67 | 1.2860 | 4.2 | (0,1,-1,6) |
| 73.67 | 1.2860 | 8.4 | (1,0,-1,6) |
| 84.24 | 1.1495 | 6.2 | (2,2,-4,0) |
| 84.25 | 1.1494 | 3.1 | (4,-2,-2,0) |
| 86.77 | 1.1223 | 2.8 | (0,2,-2,6) |
| 86.77 | 1.1223 | 5.6 | (2,0,-2,6) |
Energy Properties
Formation Energy/atom
-1.06766
eV/atom
Energy/atom
-5.76911
eV/atom
Energy above Hull
0.0040
eV/atom
Uncorrected Energy
-27.2113
eV/atom
Volume/atom
24.88
ų
c/a Ratio
1.7733
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
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
Pr · 0.333
Element Family
N/A
Solute Fraction
0.667
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.427
Family
Pr-rich Multi-Component
Matrix Element
Pr · 0.333
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018899
Reference Citation
The crystal structure and related material properties of PrSbPd were obtained from the Materials Project database (MP-ID: mp-1018899, 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_PrSbPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59748447
_cell_length_b 4.59780746
_cell_length_c 8.15274054
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99767615
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSbPd
_chemical_formula_sum 'Pr2 Sb2 Pd2'
_cell_volume 149.25038966
_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
Pr Pr0 1 -0.00000000 0.00000000 0.50000000 1.0
Pr Pr1 1 -0.00000000 0.00000000 0.00000000 1.0
Sb Sb2 1 0.33334804 0.66669509 0.75000000 1.0
Sb Sb3 1 0.66665196 0.33330491 0.25000000 1.0
Pd Pd4 1 0.33336110 0.66672120 0.25000000 1.0
Pd Pd5 1 0.66663890 0.33327880 0.75000000 1.0
