Yb3(DySi2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296927 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Yb3(DySi2)2

MP-ID

mp-3296927

Elements

Sites

Density

7.3715

g/cm³

Volume

861.83

Å³

Cell a

7.3817

Cell b

7.7769

Cell c

15.0128

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
11.79	7.5064	2.6	(0,0,2)
16.56	5.3539	1.9	(1,1,0)
17.59	5.0428	3.2	(1,1,1)
20.37	4.3588	10.8	(1,1,2)
21.11	4.2083	2.1	(0,1,3)
22.87	3.8884	10.2	(0,2,0)
23.71	3.7532	23.6	(0,0,4)
24.35	3.6559	21.0	(1,1,3)
25.80	3.4527	18.2	(0,2,2)
25.90	3.4403	27.8	(1,2,0)
26.58	3.3534	17.6	(1,2,1)
26.74	3.3344	4.0	(2,1,0)
26.92	3.3121	6.5	(2,0,2)
27.40	3.2551	46.3	(2,1,1)
29.06	3.0733	12.2	(1,1,4)
29.31	3.0473	1.6	(2,1,2)
30.09	2.9704	46.7	(2,0,3)
31.56	2.8350	65.5	(1,2,3)
31.95	2.8011	10.9	(0,1,5)
32.26	2.7748	100.0	(2,1,3)
33.17	2.7005	68.4	(0,2,4)
33.47	2.6770	4.2	(2,2,0)
34.02	2.6354	38.0	(2,2,1)
34.07	2.6316	1.2	(2,0,4)

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Energy Properties

Formation Energy/atom

-0.75029

eV/atom

Energy/atom

-23.93327

eV/atom

Energy above Hull

0.1051

eV/atom

Uncorrected Energy

-23.9333

eV/atom

Volume/atom

23.94

Å³

c/a Ratio

2.0338

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.4872

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007530

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.444

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0609

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8200

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.314%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3762

smaller = more stable mixing

VEC

8.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9656

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.332

Family

Si-rich Multi-Component

Matrix Element

Si · 0.444

Related Tasks

Related computation task IDs (1)

aaahfpcx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296927

Reference Citation

The crystal structure and related material properties of Yb3(DySi2)2 were obtained from the Materials Project database (MP-ID: mp-3296927, 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_Yb3(DySi2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.38168557
_cell_length_b   7.77687255
_cell_length_c   15.01283100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb3(DySi2)2
_chemical_formula_sum   'Yb12 Dy8 Si16'
_cell_volume   861.83299989
_cell_formula_units_Z   4
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
  Yb  Yb0  1  0.97235164  0.81432100  0.40294713  1.0
  Yb  Yb1  1  0.47235164  0.68567900  0.09705287  1.0
  Yb  Yb2  1  0.52764836  0.31432100  0.59705287  1.0
  Yb  Yb3  1  0.02764836  0.18567900  0.90294713  1.0
  Yb  Yb4  1  0.02764836  0.18567900  0.59705287  1.0
  Yb  Yb5  1  0.52764836  0.31432100  0.90294713  1.0
  Yb  Yb6  1  0.47235164  0.68567900  0.40294713  1.0
  Yb  Yb7  1  0.97235164  0.81432100  0.09705287  1.0
  Yb  Yb8  1  0.35341925  0.02082349  0.75000000  1.0
  Yb  Yb9  1  0.85341925  0.47917651  0.75000000  1.0
  Yb  Yb10  1  0.14658075  0.52082349  0.25000000  1.0
  Yb  Yb11  1  0.64658075  0.97917651  0.25000000  1.0
  Dy  Dy12  1  0.31460963  0.17681060  0.12159559  1.0
  Dy  Dy13  1  0.81460963  0.32318940  0.37840441  1.0
  Dy  Dy14  1  0.18539037  0.67681060  0.87840441  1.0
  Dy  Dy15  1  0.68539037  0.82318940  0.62159559  1.0
  Dy  Dy16  1  0.31460963  0.17681060  0.37840441  1.0
  Dy  Dy17  1  0.81460963  0.32318940  0.12159559  1.0
  Dy  Dy18  1  0.18539037  0.67681060  0.62159559  1.0
  Dy  Dy19  1  0.68539037  0.82318940  0.87840441  1.0
  Si  Si20  1  0.85792328  0.53212314  0.53840281  1.0
  Si  Si21  1  0.35792328  0.96787686  0.96159719  1.0
  Si  Si22  1  0.64207672  0.03212314  0.46159719  1.0
  Si  Si23  1  0.14207672  0.46787686  0.03840281  1.0
  Si  Si24  1  0.14207672  0.46787686  0.46159719  1.0
  Si  Si25  1  0.64207672  0.03212314  0.03840281  1.0
  Si  Si26  1  0.35792328  0.96787686  0.53840281  1.0
  Si  Si27  1  0.85792328  0.53212314  0.96159719  1.0
  Si  Si28  1  0.97769312  0.88644290  0.75000000  1.0
  Si  Si29  1  0.47769312  0.61355710  0.75000000  1.0
  Si  Si30  1  0.52230688  0.38644290  0.25000000  1.0
  Si  Si31  1  0.02230688  0.11355710  0.25000000  1.0
  Si  Si32  1  0.24929052  0.39352140  0.75000000  1.0
  Si  Si33  1  0.74929052  0.10647860  0.75000000  1.0
  Si  Si34  1  0.25070948  0.89352140  0.25000000  1.0
  Si  Si35  1  0.75070948  0.60647860  0.25000000  1.0

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