DyLu(Co3Si2)2

High-Entropy Materials HEA

MP-ID: mp-3248585 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

DyLu(Co3Si2)2

MP-ID

mp-3248585

Elements

Sites

Density

8.4955

g/cm³

Volume

157.04

Å³

Cell a

6.1791

Cell b

6.1791

Cell c

6.1791

α Angle

130.39

β Angle

113.50

γ Angle

87.32

Space Group

Imm2

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
19.80	4.4851	33.6	(0,1,0)
19.86	4.4703	16.4	(1,1,-1)
21.58	4.1175	10.1	(0,0,1)
26.31	3.3877	3.4	(1,-1,1)
29.49	3.0286	2.3	(1,1,-2)
33.14	2.7033	74.9	(1,0,1)
33.14	2.7033	74.9	(1,-2,1)
33.18	2.7000	68.6	(2,0,0)
34.60	2.5923	15.5	(1,-1,-1)
34.72	2.5838	40.2	(1,2,-1)
38.52	2.3370	4.9	(0,1,1)
38.52	2.3370	14.7	(1,0,-2)
40.21	2.2425	54.2	(0,2,0)
40.21	2.2425	54.2	(2,0,-2)
40.35	2.2352	59.9	(2,2,-2)
43.72	2.0706	1.6	(1,-1,2)
43.98	2.0587	27.2	(0,0,2)
43.98	2.0587	27.2	(2,-2,0)
44.08	2.0544	100.0	(2,1,0)
44.08	2.0544	33.3	(3,0,-1)
46.21	1.9644	5.1	(2,2,-1)
46.21	1.9644	1.7	(3,1,-2)
48.44	1.8792	1.7	(0,3,-1)
48.45	1.8788	7.8	(2,0,1)

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Energy Properties

Formation Energy/atom

-0.63796

eV/atom

Energy/atom

-16.01813

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.0181

eV/atom

Volume/atom

13.09

Å³

c/a Ratio

1.0000

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

Co · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1269

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3693

J/mol·K

Ω Parameter

0.7014

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.418%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2400

smaller = more stable mixing

VEC

6.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.333

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8129

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcvpp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248585

Reference Citation

The crystal structure and related material properties of DyLu(Co3Si2)2 were obtained from the Materials Project database (MP-ID: mp-3248585, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_DyLu(Co3Si2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.17905474
_cell_length_b   6.17905505
_cell_length_c   6.17905521
_cell_angle_alpha   130.38986312
_cell_angle_beta   113.50437221
_cell_angle_gamma   87.31732839
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyLu(Co3Si2)2
_chemical_formula_sum   'Dy1 Lu1 Co6 Si4'
_cell_volume   157.03520739
_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  0.25000000  0.53320799  0.28320799  1.0
  Lu  Lu1  1  0.75000000  0.46174618  0.71174618  1.0
  Co  Co2  1  0.00113558  0.00113560  0.50227118  1.0
  Co  Co3  1  0.49886442  0.00113560  0.00000002  1.0
  Co  Co4  1  0.72214820  0.00198586  0.72213870  1.0
  Co  Co5  1  0.22015184  0.49999050  0.72213870  1.0
  Co  Co6  1  0.27984816  0.00198586  0.27983866  1.0
  Co  Co7  1  0.77785180  0.49999050  0.27983866  1.0
  Si  Si8  1  0.07813683  0.87539486  0.79725903  1.0
  Si  Si9  1  0.91804833  0.12020125  0.20215292  1.0
  Si  Si10  1  0.58195167  0.78410359  0.20215292  1.0
  Si  Si11  1  0.42186317  0.21912120  0.79725903  1.0

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