Dy5AlBi2Cl

High-Entropy Materials HEA

MP-ID: mp-3296094 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Dy5AlBi2Cl

MP-ID

mp-3296094

Elements

Sites

Density

9.2052

g/cm³

Volume

466.45

Å³

Cell a

9.1715

Cell b

9.0635

Cell c

6.5047

α Angle

90.00

β Angle

90.00

γ Angle

120.38

Space Group

Cmcm

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
11.32	7.8189	40.1	(0,1,0)
17.65	5.0246	6.3	(1,0,1)
17.65	5.0242	6.3	(1,-1,1)
19.36	4.5857	5.1	(2,-1,0)
22.75	3.9095	10.7	(0,2,0)
26.37	3.3800	14.2	(2,0,1)
26.37	3.3795	14.1	(2,-2,1)
27.42	3.2523	36.8	(0,0,2)
29.70	3.0081	16.0	(1,0,2)
29.70	3.0080	16.0	(1,-1,2)
29.78	3.0005	13.8	(3,-1,0)
29.78	3.0002	13.8	(3,-2,0)
30.03	2.9754	9.4	(2,1,0)
30.04	2.9747	9.4	(2,-3,0)
32.87	2.7246	16.5	(3,-1,1)
32.88	2.7244	16.4	(3,-2,1)
33.11	2.7058	16.9	(2,1,1)
33.11	2.7052	16.8	(2,-3,1)
33.25	2.6945	66.6	(1,2,1)
33.25	2.6941	66.7	(1,-3,1)
33.79	2.6529	100.0	(2,-1,2)
33.93	2.6424	62.2	(1,1,2)
33.93	2.6422	62.2	(1,-2,2)
33.99	2.6373	62.1	(3,0,0)

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Energy Properties

Formation Energy/atom

-1.01557

eV/atom

Energy/atom

-33.21536

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.2154

eV/atom

Volume/atom

25.91

Å³

c/a Ratio

0.7092

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.3197

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004970

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

1.1491

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5533

J/mol·K

Ω Parameter

28.4654

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.772%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6218

smaller = more stable mixing

VEC

7.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.395

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8289

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnww

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296094

Reference Citation

The crystal structure and related material properties of Dy5AlBi2Cl were obtained from the Materials Project database (MP-ID: mp-3296094, 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_Dy5AlBi2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.17146772
_cell_length_b   9.06351511
_cell_length_c   6.50467173
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.38136010
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy5AlBi2Cl
_chemical_formula_sum   'Dy10 Al2 Bi4 Cl2'
_cell_volume   466.45498392
_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  0.27394878  0.99994131  0.75000000  1.0
  Dy  Dy1  1  0.72605122  0.00005869  0.25000000  1.0
  Dy  Dy2  1  0.98669648  0.25258864  0.75000000  1.0
  Dy  Dy3  1  0.01330352  0.74741136  0.25000000  1.0
  Dy  Dy4  1  0.73425715  0.74752184  0.75000000  1.0
  Dy  Dy5  1  0.26574285  0.25247816  0.25000000  1.0
  Dy  Dy6  1  0.34205118  0.68419502  0.49998881  1.0
  Dy  Dy7  1  0.65794882  0.31580498  0.50001119  1.0
  Dy  Dy8  1  0.65794882  0.31580498  0.99998881  1.0
  Dy  Dy9  1  0.34205118  0.68419502  0.00001119  1.0
  Al  Al10  1  0.60642354  0.00003376  0.75000000  1.0
  Al  Al11  1  0.39357646  0.99996624  0.25000000  1.0
  Bi  Bi12  1  0.99434689  0.61137486  0.75000000  1.0
  Bi  Bi13  1  0.00565311  0.38862514  0.25000000  1.0
  Bi  Bi14  1  0.38289036  0.38856903  0.75000000  1.0
  Bi  Bi15  1  0.61710964  0.61143097  0.25000000  1.0
  Cl  Cl16  1  0.00000000  0.00000000  0.50000000  1.0
  Cl  Cl17  1  0.00000000  0.00000000  0.00000000  1.0

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