Pr16Dy4Ir5Pt7
高熵材料 HEAMP-ID: mp-3295511 · Space group: C2 (#5)
Basic Information
Formula
Pr16Dy4Ir5Pt7
MP-ID
mp-3295511
Elements
4
Sites
32
Density
10.3269
g/cm³
Volume
841.16
ų
Cell a
11.3704
Å
Cell b
11.3704
Å
Cell c
6.5063
Å
α Angle
90.12
°
β Angle
90.12
°
γ Angle
90.14
°
Space Group
C2
Point Group
2
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 15.59 | 5.6852 | 28.1 | (2,0,0) |
| 22.09 | 4.0249 | 9.0 | (2,-2,0) |
| 22.14 | 4.0152 | 9.0 | (2,2,0) |
| 22.16 | 4.0107 | 23.9 | (2,-1,-1) |
| 22.17 | 4.0095 | 23.3 | (2,1,-1) |
| 22.18 | 4.0071 | 22.5 | (2,-1,1) |
| 22.23 | 3.9988 | 22.4 | (2,1,1) |
| 24.74 | 3.5982 | 2.4 | (3,-1,0) |
| 24.78 | 3.5930 | 2.4 | (3,1,0) |
| 27.42 | 3.2531 | 7.4 | (0,0,2) |
| 28.33 | 3.1505 | 31.4 | (3,-1,-1) |
| 28.34 | 3.1487 | 34.1 | (3,1,-1) |
| 28.36 | 3.1470 | 29.9 | (3,-1,1) |
| 28.41 | 3.1418 | 28.5 | (3,1,1) |
| 28.52 | 3.1294 | 6.4 | (1,0,-2) |
| 28.56 | 3.1260 | 7.4 | (1,0,2) |
| 31.49 | 2.8410 | 41.3 | (3,-2,-1) |
| 31.50 | 2.8397 | 41.5 | (3,-2,1) |
| 31.52 | 2.8384 | 37.4 | (3,2,-1) |
| 31.59 | 2.8321 | 42.5 | (3,2,1) |
| 31.66 | 2.8261 | 25.1 | (2,0,-2) |
| 31.72 | 2.8211 | 24.8 | (2,0,2) |
| 32.65 | 2.7430 | 38.7 | (2,1,-2) |
| 32.66 | 2.7422 | 37.6 | (2,-1,-2) |
Energy Properties
Formation Energy/atom
-0.90843
eV/atom
Energy/atom
-39.05222
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-39.0522
eV/atom
Volume/atom
26.29
ų
c/a Ratio
0.5722
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0026
μB
Mag. Ordering
NM
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 · 0.500
Element Family
Lanthanide
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2290
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.2180
J/mol·K
Ω Parameter
5.0476
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.342%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5332
smaller = more stable mixing
VEC
6.344
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.418
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8865
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295511
Reference Citation
The crystal structure and related material properties of Pr16Dy4Ir5Pt7 were obtained from the Materials Project database (MP-ID: mp-3295511, 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_Pr16Dy4Ir5Pt7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.37037545
_cell_length_b 11.37037545
_cell_length_c 6.50630431
_cell_angle_alpha 90.11742494
_cell_angle_beta 90.11742494
_cell_angle_gamma 90.13809116
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr16Dy4Ir5Pt7
_chemical_formula_sum 'Pr16 Dy4 Ir5 Pt7'
_cell_volume 841.16441732
_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 0.29203378 0.08666747 0.37687138 1.0
Pr Pr1 1 0.29266879 0.90897254 0.87711779 1.0
Pr Pr2 1 0.70746210 0.08642086 0.87671635 1.0
Pr Pr3 1 0.70676100 0.91185045 0.37618024 1.0
Pr Pr4 1 0.58362937 0.78979506 0.87675081 1.0
Pr Pr5 1 0.58708061 0.20860423 0.37772294 1.0
Pr Pr6 1 0.41040984 0.78964838 0.38191202 1.0
Pr Pr7 1 0.41196080 0.20659493 0.87720738 1.0
Pr Pr8 1 0.21020494 0.41637063 0.62324919 1.0
Pr Pr9 1 0.21035162 0.58959016 0.11808798 1.0
Pr Pr10 1 0.79139577 0.41291939 0.12227706 1.0
Pr Pr11 1 0.79340507 0.58803920 0.62279262 1.0
Pr Pr12 1 0.91333253 0.70796622 0.12312862 1.0
Pr Pr13 1 0.91357914 0.29253790 0.62328365 1.0
Pr Pr14 1 0.09102746 0.70733121 0.62288221 1.0
Pr Pr15 1 0.08814955 0.29323900 0.12381976 1.0
Dy Dy16 1 0.99962752 0.99947981 0.50027076 1.0
Dy Dy17 1 0.00052019 0.00037248 0.99972924 1.0
Dy Dy18 1 0.49779463 0.50061276 0.99920695 1.0
Dy Dy19 1 0.49938724 0.50220537 0.50079305 1.0
Ir Ir20 1 0.35346918 0.64653082 0.75000000 1.0
Ir Ir21 1 0.50014204 0.00007650 0.11645326 1.0
Ir Ir22 1 0.49986015 0.00075887 0.61473704 1.0
Ir Ir23 1 0.99924113 0.50013985 0.88526296 1.0
Ir Ir24 1 0.99992350 0.49985796 0.38354674 1.0
Pt Pt25 1 0.85355768 0.14644232 0.25000000 1.0
Pt Pt26 1 0.85284169 0.85333729 0.74993354 1.0
Pt Pt27 1 0.14666271 0.14715831 0.75006646 1.0
Pt Pt28 1 0.14620141 0.85379859 0.25000000 1.0
Pt Pt29 1 0.64647448 0.35352552 0.75000000 1.0
Pt Pt30 1 0.64799320 0.64714814 0.24993533 1.0
Pt Pt31 1 0.35285186 0.35200680 0.25006467 1.0
