DyLu3(CuSi3)2

High-Entropy Materials HEA

MP-ID: mp-3253077 · Space group: F222 (#22)

Materials Project API

Basic Information

Formula

DyLu3(CuSi3)2

MP-ID

mp-3253077

Elements

Sites

Density

7.6672

g/cm³

Volume

212.90

Å³

Cell a

7.8903

Cell b

7.8983

Cell c

5.5800

α Angle

69.23

β Angle

69.38

γ Angle

41.39

Space Group

F222

Point Group

222

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
22.58	3.9376	13.5	(1,0,1)
25.23	3.5302	2.9	(1,1,-1)
26.03	3.4227	41.0	(1,0,-1)
26.06	3.4188	20.3	(2,2,0)
34.73	2.5832	100.0	(2,0,0)
34.75	2.5815	50.1	(3,2,1)
45.91	1.9768	16.0	(0,2,2)
45.96	1.9746	16.0	(3,2,-1)
45.96	1.9746	16.0	(3,4,1)
46.10	1.9688	15.7	(2,0,2)
51.74	1.7667	3.4	(1,2,3)
51.79	1.7651	5.0	(2,2,-2)
51.79	1.7651	1.7	(2,4,0)
53.55	1.7113	5.9	(2,0,-2)
53.61	1.7094	3.0	(4,4,0)
53.71	1.7066	11.6	(3,0,1)
53.73	1.7061	2.9	(4,2,2)
53.73	1.7061	2.9	(0,2,-2)
58.84	1.5695	16.4	(3,0,-1)
58.84	1.5695	5.5	(1,4,1)
58.90	1.5680	10.8	(5,4,1)
67.10	1.3950	10.1	(2,2,4)
67.14	1.3942	20.2	(1,2,-3)
73.13	1.2941	1.2	(1,-2,-3)

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Energy Properties

Formation Energy/atom

-0.73484

eV/atom

Energy/atom

-19.11464

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.1146

eV/atom

Volume/atom

17.74

Å³

c/a Ratio

0.7072

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1988

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9672

J/mol·K

Ω Parameter

2.6614

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.059%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3031

smaller = more stable mixing

VEC

5.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.333

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8648

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdcgj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3253077

Reference Citation

The crystal structure and related material properties of DyLu3(CuSi3)2 were obtained from the Materials Project database (MP-ID: mp-3253077, 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_DyLu3(CuSi3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.89032252
_cell_length_b   7.89834055
_cell_length_c   5.58002609
_cell_angle_alpha   69.22637378
_cell_angle_beta   69.38041615
_cell_angle_gamma   41.39321395
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyLu3(CuSi3)2
_chemical_formula_sum   'Dy1 Lu3 Cu2 Si6'
_cell_volume   212.89702941
_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  0.74999900  0.75000100  0.75000000  1.0
  Lu  Lu1  1  0.24999900  0.25000100  0.25000000  1.0
  Lu  Lu2  1  0.25583038  0.74416962  0.25583138  1.0
  Lu  Lu3  1  0.74416862  0.25583138  0.74416962  1.0
  Cu  Cu4  1  0.83356629  0.83356629  0.16643371  1.0
  Cu  Cu5  1  0.16643371  0.16643371  0.83356629  1.0
  Si  Si6  1  0.84126566  0.32728796  0.16020561  1.0
  Si  Si7  1  0.67124277  0.16020561  0.32728796  1.0
  Si  Si8  1  0.66832628  0.66832728  0.33167372  1.0
  Si  Si9  1  0.33167272  0.33167372  0.66832728  1.0
  Si  Si10  1  0.32728796  0.84126466  0.67124277  1.0
  Si  Si11  1  0.16020561  0.67124277  0.84126466  1.0

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