Dy5Bi3S

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294748 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Dy5Bi3S

MP-ID

mp-3294748

Elements

Sites

Density

10.3236

g/cm³

Volume

473.38

Å³

Cell a

9.1259

Cell b

9.1259

Cell c

6.5634

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
11.20	7.9033	5.4	(1,0,-1,0)
19.45	4.5629	1.3	(2,-1,-1,0)
23.75	3.7465	5.6	(2,-1,-1,1)
27.17	3.2817	21.8	(0,0,0,2)
29.47	3.0308	5.5	(1,0,-1,2)
29.91	2.9872	15.9	(3,-1,-2,0)
29.91	2.9872	3.2	(1,2,-3,0)
32.94	2.7188	100.0	(3,-1,-2,1)
33.64	2.6642	84.1	(2,-1,-1,2)
34.03	2.6344	50.0	(3,0,-3,0)
35.56	2.5246	3.1	(2,-2,0,2)
35.56	2.5246	6.2	(2,0,-2,2)
41.18	2.1920	2.2	(4,-1,-3,0)
41.18	2.1920	2.2	(3,1,-4,0)
41.92	2.1550	4.9	(4,-2,-2,1)
41.92	2.1550	2.4	(2,2,-4,1)
43.53	2.0791	23.3	(4,-1,-3,1)
44.08	2.0544	1.8	(3,0,-3,2)
45.93	1.9758	1.1	(4,0,-4,0)
46.01	1.9728	1.1	(2,-1,-1,3)
48.60	1.8733	16.7	(4,-2,-2,2)
51.80	1.7650	28.4	(3,-1,-2,3)
52.35	1.7477	8.8	(5,-2,-3,1)
53.10	1.7246	2.7	(5,-1,-4,0)

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Energy Properties

Formation Energy/atom

-1.22773

eV/atom

Energy/atom

-39.38883

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.3888

eV/atom

Volume/atom

26.30

Å³

c/a Ratio

0.7192

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0869

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002300

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Dy · 0.556

Element Family

Lanthanide

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

1.3954

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.552%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4943

smaller = more stable mixing

VEC

7.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.464

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.543

Family

Dy-rich Multi-Component

Matrix Element

Dy · 0.556

Related Tasks

Related computation task IDs (1)

aaahflxc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294748

Reference Citation

The crystal structure and related material properties of Dy5Bi3S were obtained from the Materials Project database (MP-ID: mp-3294748, 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_Dy5Bi3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.12588376
_cell_length_b   9.12588331
_cell_length_c   6.56339675
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000517
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy5Bi3S
_chemical_formula_sum   'Dy10 Bi6 S2'
_cell_volume   473.37913360
_cell_formula_units_Z   2
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  0.75179315  0.75179315  0.75000000  1.0
  Dy  Dy1  1  0.24820685  1.00000000  0.75000000  1.0
  Dy  Dy2  1  1.00000000  0.24820685  0.75000000  1.0
  Dy  Dy3  1  0.24820685  0.24820685  0.25000000  1.0
  Dy  Dy4  1  0.75179315  0.00000000  0.25000000  1.0
  Dy  Dy5  1  0.00000000  0.75179315  0.25000000  1.0
  Dy  Dy6  1  0.66666700  0.33333300  0.00000000  1.0
  Dy  Dy7  1  0.33333300  0.66666700  0.00000000  1.0
  Dy  Dy8  1  0.33333300  0.66666700  0.50000000  1.0
  Dy  Dy9  1  0.66666700  0.33333300  0.50000000  1.0
  Bi  Bi10  1  0.39572785  0.39572785  0.75000000  1.0
  Bi  Bi11  1  0.60427215  1.00000000  0.75000000  1.0
  Bi  Bi12  1  1.00000000  0.60427215  0.75000000  1.0
  Bi  Bi13  1  0.60427215  0.60427215  0.25000000  1.0
  Bi  Bi14  1  0.39572785  0.00000000  0.25000000  1.0
  Bi  Bi15  1  0.00000000  0.39572785  0.25000000  1.0
  S  S16  1  0.00000000  0.00000000  0.00000000  1.0
  S  S17  1  0.00000000  0.00000000  0.50000000  1.0

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