Basic Information
Formula
Pr5Sn2Ir
MP-ID
mp-3293782
Elements
3
Sites
32
Density
7.6814
g/cm³
Volume
980.73
ų
Cell a
8.2770
Å
Cell b
9.2537
Å
Cell c
12.8044
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 12.74 | 6.9511 | 11.5 | (1,0,1) |
| 13.83 | 6.4022 | 12.2 | (0,0,2) |
| 14.36 | 6.1692 | 6.1 | (1,1,0) |
| 19.18 | 4.6269 | 3.9 | (0,2,0) |
| 19.99 | 4.4424 | 4.7 | (1,1,2) |
| 21.47 | 4.1385 | 4.8 | (2,0,0) |
| 23.09 | 3.8516 | 5.4 | (1,2,1) |
| 23.45 | 3.7935 | 8.1 | (1,0,3) |
| 25.63 | 3.4756 | 2.5 | (2,0,2) |
| 26.09 | 3.4158 | 19.8 | (1,2,2) |
| 27.41 | 3.2537 | 2.8 | (2,1,2) |
| 27.87 | 3.2011 | 11.3 | (0,0,4) |
| 28.95 | 3.0846 | 8.2 | (2,2,0) |
| 29.79 | 2.9988 | 100.0 | (2,2,1) |
| 29.93 | 2.9856 | 63.5 | (1,0,4) |
| 30.08 | 2.9711 | 32.1 | (2,0,3) |
| 30.47 | 2.9335 | 45.0 | (1,2,3) |
| 30.94 | 2.8904 | 16.3 | (1,3,0) |
| 31.49 | 2.8414 | 7.7 | (1,1,4) |
| 31.63 | 2.8289 | 1.2 | (2,1,3) |
| 31.74 | 2.8195 | 2.3 | (1,3,1) |
| 32.21 | 2.7789 | 73.8 | (2,2,2) |
| 32.21 | 2.7789 | 3.3 | (0,3,2) |
| 33.22 | 2.6971 | 21.4 | (3,0,1) |
Energy Properties
Formation Energy/atom
-0.79703
eV/atom
Energy/atom
-31.90596
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-31.9060
eV/atom
Volume/atom
30.65
ų
c/a Ratio
1.5470
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.4927
μB
Mag. Ordering
FM
Mag. Sites
12
Magnetization/Volume
0.003560
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pr · 0.625
Element Family
Lanthanide
Solute Fraction
0.375
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9003
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.4847
J/mol·K
Ω Parameter
15.3753
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.370%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4460
smaller = more stable mixing
VEC
4.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.596
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8194
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293782
Reference Citation
The crystal structure and related material properties of Pr5Sn2Ir were obtained from the Materials Project database (MP-ID: mp-3293782, 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_Pr5Sn2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.27698314
_cell_length_b 9.25373662
_cell_length_c 12.80436676
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr5Sn2Ir
_chemical_formula_sum 'Pr20 Sn8 Ir4'
_cell_volume 980.72514470
_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
Pr Pr0 1 0.84444245 0.75000000 0.79039727 1.0
Pr Pr1 1 0.15555755 0.25000000 0.20960273 1.0
Pr Pr2 1 0.34444245 0.25000000 0.70960273 1.0
Pr Pr3 1 0.65555755 0.75000000 0.29039727 1.0
Pr Pr4 1 0.37101182 0.75000000 0.70238895 1.0
Pr Pr5 1 0.62898818 0.25000000 0.29761105 1.0
Pr Pr6 1 0.87101182 0.25000000 0.79761105 1.0
Pr Pr7 1 0.12898818 0.75000000 0.20238895 1.0
Pr Pr8 1 0.95377939 0.75000000 0.50124086 1.0
Pr Pr9 1 0.04622061 0.25000000 0.49875914 1.0
Pr Pr10 1 0.45377939 0.25000000 0.99875914 1.0
Pr Pr11 1 0.54622061 0.75000000 0.00124086 1.0
Pr Pr12 1 0.67964619 0.03436736 0.56785629 1.0
Pr Pr13 1 0.32035381 0.96563264 0.43214371 1.0
Pr Pr14 1 0.17964619 0.96563264 0.93214371 1.0
Pr Pr15 1 0.32035381 0.53436736 0.43214371 1.0
Pr Pr16 1 0.82035381 0.03436736 0.06785629 1.0
Pr Pr17 1 0.67964619 0.46563264 0.56785629 1.0
Pr Pr18 1 0.82035381 0.46563264 0.06785629 1.0
Pr Pr19 1 0.17964619 0.53436736 0.93214371 1.0
Sn Sn20 1 0.57285592 0.49328226 0.82946142 1.0
Sn Sn21 1 0.42714408 0.50671774 0.17053858 1.0
Sn Sn22 1 0.07285592 0.50671774 0.67053858 1.0
Sn Sn23 1 0.42714408 0.99328226 0.17053858 1.0
Sn Sn24 1 0.92714408 0.49328226 0.32946142 1.0
Sn Sn25 1 0.57285592 0.00671774 0.82946142 1.0
Sn Sn26 1 0.92714408 0.00671774 0.32946142 1.0
Sn Sn27 1 0.07285592 0.99328226 0.67053858 1.0
Ir Ir28 1 0.56867756 0.75000000 0.51139720 1.0
Ir Ir29 1 0.43132244 0.25000000 0.48860280 1.0
Ir Ir30 1 0.06867756 0.25000000 0.98860280 1.0
Ir Ir31 1 0.93132244 0.75000000 0.01139720 1.0
