Pr2Nd5Sc13Sn16
高熵材料 HEAMP-ID: mp-3293439 · Space group: P1 (#1)
Basic Information
Formula
Pr2Nd5Sc13Sn16
MP-ID
mp-3293439
Elements
4
Sites
36
Density
6.1799
g/cm³
Volume
936.91
ų
Cell a
7.8201
Å
Cell b
7.9659
Å
Cell c
15.0407
Å
α Angle
90.04
°
β Angle
90.33
°
γ Angle
89.69
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 5.88 | 15.0404 | 6.8 | (0,0,1) |
| 11.11 | 7.9658 | 2.0 | (0,1,0) |
| 11.32 | 7.8198 | 1.4 | (1,0,0) |
| 11.77 | 7.5202 | 1.8 | (0,0,2) |
| 12.57 | 7.0414 | 11.8 | (0,1,-1) |
| 12.58 | 7.0375 | 20.1 | (0,1,1) |
| 12.73 | 6.9545 | 1.3 | (1,0,-1) |
| 12.79 | 6.9218 | 1.0 | (1,0,1) |
| 15.84 | 5.5953 | 2.5 | (1,1,0) |
| 15.92 | 5.5655 | 2.7 | (1,-1,0) |
| 16.20 | 5.4702 | 1.2 | (0,1,-2) |
| 16.21 | 5.4665 | 1.1 | (0,1,2) |
| 16.88 | 5.2521 | 3.5 | (1,1,-1) |
| 16.93 | 5.2363 | 2.9 | (1,1,1) |
| 16.97 | 5.2257 | 1.8 | (1,-1,-1) |
| 19.73 | 4.4990 | 9.8 | (1,1,-2) |
| 19.81 | 4.4814 | 3.3 | (1,-1,-2) |
| 19.82 | 4.4793 | 3.4 | (1,1,2) |
| 19.88 | 4.4659 | 9.8 | (1,-1,2) |
| 20.93 | 4.2443 | 19.3 | (0,1,-3) |
| 20.94 | 4.2418 | 18.1 | (0,1,3) |
| 22.74 | 3.9099 | 3.7 | (2,0,0) |
| 23.48 | 3.7894 | 1.8 | (2,0,-1) |
| 23.66 | 3.7601 | 12.2 | (0,0,4) |
Energy Properties
Formation Energy/atom
-0.83759
eV/atom
Energy/atom
-21.67140
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.6714
eV/atom
Volume/atom
26.03
ų
c/a Ratio
1.9234
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0553
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000060
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sn · 0.444
Element Family
PostTransition-Noble
Solute Fraction
0.556
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1630
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.6691
J/mol·K
Ω Parameter
0.4154
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.741%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3461
smaller = more stable mixing
VEC
3.444
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-26.229
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8389
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293439
Reference Citation
The crystal structure and related material properties of Pr2Nd5Sc13Sn16 were obtained from the Materials Project database (MP-ID: mp-3293439, 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_Pr2Nd5Sc13Sn16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82004599
_cell_length_b 7.96587675
_cell_length_c 15.04068069
_cell_angle_alpha 90.04043536
_cell_angle_beta 90.32927592
_cell_angle_gamma 89.69308477
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Nd5Sc13Sn16
_chemical_formula_sum 'Pr2 Nd5 Sc13 Sn16'
_cell_volume 936.90785318
_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
Pr Pr0 1 0.50674610 0.32718104 0.59483018 1.0
Pr Pr1 1 0.00987888 0.17654683 0.90459497 1.0
Nd Nd2 1 0.01138348 0.17587999 0.59920445 1.0
Nd Nd3 1 0.49057147 0.67509810 0.40416186 1.0
Nd Nd4 1 0.99084825 0.82196699 0.09394362 1.0
Nd Nd5 1 0.48731797 0.67294136 0.09449936 1.0
Nd Nd6 1 0.98984401 0.82671834 0.40372822 1.0
Sc Sc7 1 0.34649538 0.83735379 0.87445441 1.0
Sc Sc8 1 0.84340455 0.66212710 0.62655120 1.0
Sc Sc9 1 0.65322036 0.16150319 0.37397504 1.0
Sc Sc10 1 0.14930960 0.34004734 0.12318100 1.0
Sc Sc11 1 0.65022335 0.16420375 0.12484705 1.0
Sc Sc12 1 0.15231406 0.33654699 0.37412305 1.0
Sc Sc13 1 0.34976948 0.83887349 0.62854218 1.0
Sc Sc14 1 0.85104632 0.65981795 0.87624389 1.0
Sc Sc15 1 0.51937101 0.32273481 0.90097045 1.0
Sc Sc16 1 0.18028651 0.50418075 0.75273443 1.0
Sc Sc17 1 0.67947079 0.99442146 0.75152490 1.0
Sc Sc18 1 0.81902957 0.49460671 0.24802691 1.0
Sc Sc19 1 0.31997117 0.00674754 0.24949520 1.0
Sn Sn20 1 0.31916564 0.04728051 0.04208651 1.0
Sn Sn21 1 0.81955233 0.45314727 0.45680322 1.0
Sn Sn22 1 0.68350003 0.95612054 0.54412787 1.0
Sn Sn23 1 0.20045613 0.53650416 0.95391468 1.0
Sn Sn24 1 0.67886687 0.96023349 0.95574719 1.0
Sn Sn25 1 0.17903287 0.54972462 0.54345079 1.0
Sn Sn26 1 0.31613130 0.04379150 0.45746953 1.0
Sn Sn27 1 0.80426081 0.45144362 0.03952491 1.0
Sn Sn28 1 0.54387851 0.62894470 0.75250646 1.0
Sn Sn29 1 0.04245480 0.86604991 0.75069176 1.0
Sn Sn30 1 0.45506591 0.36810565 0.25008529 1.0
Sn Sn31 1 0.95677835 0.13374018 0.24759395 1.0
Sn Sn32 1 0.32416833 0.14738847 0.75538602 1.0
Sn Sn33 1 0.81121896 0.35758044 0.75189794 1.0
Sn Sn34 1 0.68259855 0.85794842 0.24924079 1.0
Sn Sn35 1 0.18236631 0.64249901 0.24983875 1.0
