DyPu(Si2Ni)2

高熵材料 HEA

MP-ID: mp-3250577 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

DyPu(Si2Ni)2

MP-ID

mp-3250577

Elements

Sites

Density

8.1394

g/cm³

Volume

129.80

Å³

Cell a

8.3622

Cell b

8.3622

Cell c

3.9676

α Angle

90.00

β Angle

90.00

γ Angle

152.11

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
10.90	8.1156	10.2	(1,-1,0)
21.90	4.0578	38.6	(2,-2,0)
22.41	3.9676	2.3	(0,0,1)
22.73	3.9122	34.3	(1,0,0)
24.98	3.5645	43.5	(1,-1,1)
27.60	3.2325	5.7	(2,-1,0)
31.54	2.8369	28.1	(2,-2,1)
32.13	2.7857	77.4	(1,0,1)
33.11	2.7052	7.2	(3,-3,0)
35.51	2.5283	73.2	(3,-2,0)
35.83	2.5061	100.0	(2,-1,1)
40.35	2.2351	34.8	(3,-3,1)
42.39	2.1322	10.1	(3,-2,1)
44.66	2.0289	1.8	(4,-4,0)
44.98	2.0155	29.7	(1,1,0)
45.74	1.9838	28.3	(0,0,2)
50.53	1.8064	18.9	(4,-4,1)
50.56	1.8051	9.1	(3,-1,0)
50.93	1.7930	2.6	(3,-4,1)
50.93	1.7930	2.6	(4,-3,1)
51.26	1.7822	8.7	(2,-2,2)
51.66	1.7693	8.6	(1,0,2)
52.13	1.7545	13.0	(2,0,1)
54.25	1.6908	2.0	(2,-1,2)

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Energy Properties

Formation Energy/atom

-0.82179

eV/atom

Energy/atom

-22.99637

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.9964

eV/atom

Volume/atom

16.22

Å³

c/a Ratio

0.4745

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.9932

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.038470

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2130

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0849

J/mol·K

Ω Parameter

0.8066

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.216%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2833

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8750

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcyof

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250577

Reference Citation

The crystal structure and related material properties of DyPu(Si2Ni)2 were obtained from the Materials Project database (MP-ID: mp-3250577, 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_DyPu(Si2Ni)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.36215242
_cell_length_b   8.36215251
_cell_length_c   3.96761951
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   152.10541736
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyPu(Si2Ni)2
_chemical_formula_sum   'Dy1 Pu1 Si4 Ni2'
_cell_volume   129.79839850
_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
  Dy  Dy0  1  0.89395520  0.10604480  0.75000000  1.0
  Pu  Pu1  1  0.10587459  0.89412541  0.25000000  1.0
  Si  Si2  1  0.75022183  0.24977817  0.25000000  1.0
  Si  Si3  1  0.24956443  0.75043557  0.75000000  1.0
  Si  Si4  1  0.54050392  0.45949608  0.75000000  1.0
  Si  Si5  1  0.45940367  0.54059633  0.25000000  1.0
  Ni  Ni6  1  0.67973541  0.32026459  0.75000000  1.0
  Ni  Ni7  1  0.32074095  0.67925905  0.25000000  1.0

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