Dy12CdInSi4

High-Entropy Materials HEA

MP-ID: mp-3294620 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Dy12CdInSi4

MP-ID

mp-3294620

Elements

Sites

Density

8.1005

g/cm³

Volume

469.35

Å³

Cell a

8.4905

Cell b

8.4905

Cell c

8.4905

α Angle

111.79

β Angle

111.35

γ Angle

105.35

Space Group

Immm

Point Group

mmm

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
13.11	6.7515	1.5	(1,-1,0)
25.48	3.4952	14.5	(2,0,-2)
26.40	3.3757	5.1	(2,-2,0)
27.61	3.2309	19.7	(1,2,-2)
27.63	3.2288	2.6	(2,1,-2)
29.29	3.0487	18.5	(1,-2,2)
29.52	3.0263	3.7	(2,-2,1)
29.66	3.0125	24.0	(2,-2,-1)
31.70	2.8230	100.0	(3,-1,-1)
33.52	2.6733	14.6	(0,3,-1)
33.52	2.6733	14.6	(2,1,-3)
34.37	2.6089	35.8	(1,-3,2)
34.50	2.6001	1.4	(1,-3,0)
34.85	2.5741	16.7	(2,2,-2)
34.95	2.5673	26.6	(2,-3,1)
35.02	2.5620	8.1	(2,-3,0)
37.39	2.4052	5.4	(3,1,-2)
37.57	2.3939	7.3	(2,-2,2)
37.80	2.3802	21.3	(2,-2,-2)
38.64	2.3301	7.8	(3,0,-3)
39.76	2.2672	9.7	(1,3,-3)
39.81	2.2643	1.5	(3,1,-3)
41.61	2.1707	3.1	(1,-3,3)
43.18	2.0952	2.9	(1,-4,1)

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Energy Properties

Formation Energy/atom

-0.58953

eV/atom

Energy/atom

-26.23177

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.2318

eV/atom

Volume/atom

26.07

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0329

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002200

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Dy · 0.667

Element Family

Lanthanide

Solute Fraction

0.333

Interstitial Fraction

0.222

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9257

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6963

J/mol·K

Ω Parameter

13.9164

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.865%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2984

smaller = more stable mixing

VEC

8.389

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.858

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6678

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflse

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294620

Reference Citation

The crystal structure and related material properties of Dy12CdInSi4 were obtained from the Materials Project database (MP-ID: mp-3294620, 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_Dy12CdInSi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.49048154
_cell_length_b   8.49048162
_cell_length_c   8.49048108
_cell_angle_alpha   111.79494369
_cell_angle_beta   111.34928829
_cell_angle_gamma   105.34684489
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy12CdInSi4
_chemical_formula_sum   'Dy12 Cd1 In1 Si4'
_cell_volume   469.34563192
_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  0.44395274  0.24213718  0.20181556  1.0
  Dy  Dy1  1  0.55604726  0.75786282  0.79818444  1.0
  Dy  Dy2  1  0.04032062  0.24213718  0.79818444  1.0
  Dy  Dy3  1  0.95967938  0.75786282  0.20181556  1.0
  Dy  Dy4  1  0.18188295  0.27506933  0.45695228  1.0
  Dy  Dy5  1  0.81811705  0.72493067  0.54304772  1.0
  Dy  Dy6  1  0.18188295  0.72493067  0.90681462  1.0
  Dy  Dy7  1  0.81811705  0.27506933  0.09318538  1.0
  Dy  Dy8  1  0.32001336  0.61728887  0.29727551  1.0
  Dy  Dy9  1  0.67998664  0.38271113  0.70272449  1.0
  Dy  Dy10  1  0.32001336  0.02273884  0.70272449  1.0
  Dy  Dy11  1  0.67998664  0.97726116  0.29727551  1.0
  Cd  Cd12  1  0.00000000  0.00000000  0.00000000  1.0
  In  In13  1  0.50000000  0.50000000  0.00000000  1.0
  Si  Si14  1  0.36130370  1.00000000  0.36130370  1.0
  Si  Si15  1  0.63869630  0.00000000  0.63869630  1.0
  Si  Si16  1  0.11596902  0.61596902  0.50000000  1.0
  Si  Si17  1  0.88403098  0.38403098  0.50000000  1.0

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