PrDy11Co2I17
High-Entropy Materials HEAMP-ID: mp-3292828 · Space group: P1 (#1)
Basic Information
Formula
PrDy11Co2I17
MP-ID
mp-3292828
Elements
4
Sites
31
Density
6.1987
g/cm³
Volume
1,126.09
ų
Cell a
9.6811
Å
Cell b
11.6493
Å
Cell c
11.5606
Å
α Angle
93.27
°
β Angle
104.77
°
γ Angle
114.63
°
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 |
|---|---|---|---|
| 8.05 | 10.9843 | 7.5 | (0,0,1) |
| 10.18 | 8.6907 | 22.7 | (1,-1,0) |
| 10.56 | 8.3753 | 25.1 | (1,0,0) |
| 10.57 | 8.3698 | 34.5 | (0,1,-1) |
| 11.15 | 7.9382 | 7.6 | (1,0,-1) |
| 11.91 | 7.4324 | 13.0 | (1,-1,-1) |
| 12.76 | 6.9382 | 10.0 | (0,1,1) |
| 13.99 | 6.3304 | 1.5 | (1,-1,1) |
| 15.53 | 5.7077 | 1.7 | (1,-2,0) |
| 15.88 | 5.5807 | 2.5 | (1,1,-1) |
| 17.04 | 5.2027 | 4.1 | (0,2,0) |
| 17.45 | 5.0811 | 1.3 | (0,2,-1) |
| 18.98 | 4.6749 | 1.8 | (2,-1,0) |
| 19.63 | 4.5228 | 1.0 | (0,1,2) |
| 20.24 | 4.3871 | 1.4 | (1,1,1) |
| 20.49 | 4.3338 | 3.4 | (1,-1,2) |
| 20.72 | 4.2876 | 3.9 | (2,-2,-1) |
| 21.22 | 4.1876 | 1.5 | (2,0,0) |
| 21.23 | 4.1849 | 2.4 | (0,2,-2) |
| 21.53 | 4.1272 | 1.7 | (2,-1,-2) |
| 22.40 | 3.9685 | 1.9 | (1,-2,-2) |
| 22.96 | 3.8742 | 1.8 | (1,-3,0) |
| 23.21 | 3.8320 | 2.8 | (2,-2,1) |
| 24.31 | 3.6614 | 2.0 | (0,0,3) |
Energy Properties
Formation Energy/atom
-1.30750
eV/atom
Energy/atom
-27.92588
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-27.9259
eV/atom
Volume/atom
36.33
ų
c/a Ratio
1.1941
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.9887
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.000880
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
I · 0.548
Element Family
Metalloid-Nonmetal
Solute Fraction
0.452
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9847
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.1868
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.201%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6911
smaller = more stable mixing
VEC
6.968
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7103
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292828
Reference Citation
The crystal structure and related material properties of PrDy11Co2I17 were obtained from the Materials Project database (MP-ID: mp-3292828, 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_PrDy11Co2I17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.68106204
_cell_length_b 11.64933174
_cell_length_c 11.56055540
_cell_angle_alpha 93.26747761
_cell_angle_beta 104.76706313
_cell_angle_gamma 114.62889484
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrDy11Co2I17
_chemical_formula_sum 'Pr1 Dy11 Co2 I17'
_cell_volume 1126.08897702
_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 0.84307860 0.71050631 0.84839357 1.0
Dy Dy1 1 0.05263884 0.50127109 0.32212000 1.0
Dy Dy2 1 0.99208264 0.80761936 0.58633770 1.0
Dy Dy3 1 0.65493260 0.24141842 0.28104020 1.0
Dy Dy4 1 0.00931092 0.19249155 0.41241261 1.0
Dy Dy5 1 0.21164175 0.66921111 0.98303347 1.0
Dy Dy6 1 0.25564282 0.97536123 0.88931153 1.0
Dy Dy7 1 0.34472928 0.75872834 0.71952646 1.0
Dy Dy8 1 0.94992628 0.49754733 0.67914253 1.0
Dy Dy9 1 0.74617707 0.02597682 0.11096368 1.0
Dy Dy10 1 0.14534780 0.28963395 0.15304984 1.0
Dy Dy11 1 0.78752931 0.33056822 0.01783431 1.0
Co Co12 1 0.10118609 0.73714014 0.78396653 1.0
Co Co13 1 0.89875148 0.26313231 0.21614046 1.0
I I14 1 0.77854518 0.52828648 0.41651399 1.0
I I15 1 0.63806492 0.40546585 0.75717585 1.0
I I16 1 0.84834112 0.89687472 0.32623048 1.0
I I17 1 0.33197182 0.21524296 0.36906677 1.0
I I18 1 0.15626625 0.10311727 0.67134557 1.0
I I19 1 0.58703700 0.05387584 0.84008403 1.0
I I20 1 0.75874280 0.18637075 0.54070517 1.0
I I21 1 0.54753997 0.71258503 0.96048907 1.0
I I22 1 0.35967705 0.58361521 0.23963006 1.0
I I23 1 0.22358064 0.47124539 0.58527777 1.0
I I24 1 0.06161979 0.36512008 0.89264214 1.0
I I25 1 0.44848537 0.28960275 0.04316608 1.0
I I26 1 0.00479367 0.00642298 0.00231052 1.0
I I27 1 0.24244255 0.81177582 0.45858168 1.0
I I28 1 0.41400060 0.94613815 0.16066667 1.0
I I29 1 0.66422399 0.79016253 0.62071984 1.0
I I30 1 0.94168581 0.63349004 0.11212141 1.0
