Pr16Dy3YSi16

High-Entropy Materials HEA

MP-ID: mp-3294406 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Pr16Dy3YSi16

MP-ID

mp-3294406

Elements

Sites

Density

5.7571

g/cm³

Volume

946.14

Å³

Cell a

7.8503

Cell b

7.8503

Cell c

15.3527

α Angle

90.02

β Angle

89.98

γ Angle

89.96

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
5.76	15.3527	5.3	(0,0,1)
11.27	7.8503	2.8	(1,0,0)
11.53	7.6764	1.5	(0,0,2)
12.66	6.9907	2.8	(1,0,1)
12.66	6.9906	2.7	(0,1,-1)
12.67	6.9885	5.6	(0,1,1)
12.67	6.9884	5.6	(1,0,-1)
15.96	5.5528	1.8	(1,1,0)
16.15	5.4895	1.9	(1,0,2)
16.15	5.4895	1.9	(0,1,-2)
16.15	5.4874	2.0	(0,1,2)
16.15	5.4874	2.0	(1,0,-2)
16.99	5.2196	2.2	(1,-1,1)
19.73	4.4991	8.0	(1,1,2)
19.73	4.4991	8.0	(1,1,-2)
19.74	4.4983	6.9	(1,-1,2)
19.75	4.4960	7.0	(1,-1,-2)
20.72	4.2878	1.7	(1,0,3)
20.72	4.2878	1.7	(0,1,-3)
22.65	3.9251	33.1	(2,0,0)
23.17	3.8382	2.3	(0,0,4)
23.39	3.8032	23.6	(2,0,1)
23.39	3.8032	23.6	(0,2,-1)
23.39	3.8025	19.0	(0,2,1)

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Energy Properties

Formation Energy/atom

-0.77407

eV/atom

Energy/atom

-20.97136

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.9714

eV/atom

Volume/atom

26.28

Å³

c/a Ratio

1.9557

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.2758

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007690

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pr · 0.444

Element Family

Lanthanide

Solute Fraction

0.556

Interstitial Fraction

0.444

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0274

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5422

J/mol·K

Ω Parameter

6.1424

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.476%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3746

smaller = more stable mixing

VEC

4.028

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.054

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7411

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfljy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294406

Reference Citation

The crystal structure and related material properties of Pr16Dy3YSi16 were obtained from the Materials Project database (MP-ID: mp-3294406, 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_Pr16Dy3YSi16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.85028119
_cell_length_b   7.85028183
_cell_length_c   15.35271009
_cell_angle_alpha   90.02179377
_cell_angle_beta   89.97772298
_cell_angle_gamma   89.96240146
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr16Dy3YSi16
_chemical_formula_sum   'Pr16 Dy3 Y1 Si16'
_cell_volume   946.13988943
_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  0.37950385  0.01411026  0.44569843  1.0
  Pr  Pr1  1  0.48495449  0.87921611  0.69668461  1.0
  Pr  Pr2  1  0.51466475  0.12063516  0.19642447  1.0
  Pr  Pr3  1  0.87922137  0.48495796  0.30333455  1.0
  Pr  Pr4  1  0.12064595  0.51466907  0.80355726  1.0
  Pr  Pr5  1  0.62156653  0.98507874  0.94628904  1.0
  Pr  Pr6  1  0.01410652  0.37951109  0.55433403  1.0
  Pr  Pr7  1  0.98507839  0.62156424  0.05367662  1.0
  Pr  Pr8  1  0.12518817  0.97454837  0.87664734  1.0
  Pr  Pr9  1  0.52503702  0.62518718  0.12725339  1.0
  Pr  Pr10  1  0.47497092  0.37499511  0.62728420  1.0
  Pr  Pr11  1  0.62518694  0.52502826  0.87272360  1.0
  Pr  Pr12  1  0.37498722  0.47496371  0.37274014  1.0
  Pr  Pr13  1  0.87402767  0.02524600  0.37698008  1.0
  Pr  Pr14  1  0.97455024  0.12518768  0.12333022  1.0
  Pr  Pr15  1  0.02524415  0.87403252  0.62304116  1.0
  Dy  Dy16  1  0.18989053  0.80953371  0.25013964  1.0
  Dy  Dy17  1  0.80953176  0.18989521  0.74986159  1.0
  Dy  Dy18  1  0.68999490  0.68999708  0.50001501  1.0
  Y  Y19  1  0.31018789  0.31018695  0.99998619  1.0
  Si  Si20  1  0.18730155  0.17477591  0.70888579  1.0
  Si  Si21  1  0.32588852  0.68845062  0.95875440  1.0
  Si  Si22  1  0.67440507  0.31232787  0.45912367  1.0
  Si  Si23  1  0.68845283  0.32589152  0.04121619  1.0
  Si  Si24  1  0.31231217  0.67440025  0.54090527  1.0
  Si  Si25  1  0.81227999  0.82559040  0.20916219  1.0
  Si  Si26  1  0.17477454  0.18729943  0.29111265  1.0
  Si  Si27  1  0.82559162  0.81227370  0.79084124  1.0
  Si  Si28  1  0.28645312  0.92094501  0.06326731  1.0
  Si  Si29  1  0.57907760  0.78619913  0.31333819  1.0
  Si  Si30  1  0.42105893  0.21373788  0.81334127  1.0
  Si  Si31  1  0.78620402  0.57907845  0.68666881  1.0
  Si  Si32  1  0.21374327  0.42105787  0.18665086  1.0
  Si  Si33  1  0.71389855  0.07907166  0.56333125  1.0
  Si  Si34  1  0.92094737  0.28645171  0.93670834  1.0
  Si  Si35  1  0.07907061  0.71390319  0.43669101  1.0

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