Dy9Ho(Pb3Cl)2

High-Entropy Materials HEA

MP-ID: mp-3292590 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Dy9Ho(Pb3Cl)2

MP-ID

mp-3292590

Elements

Sites

Density

10.2265

g/cm³

Volume

477.64

Å³

Cell a

9.1231

Cell b

9.1231

Cell c

6.6257

α Angle

90.00

β Angle

90.00

γ Angle

119.99

Space Group

Amm2

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
11.20	7.9018	8.3	(1,0,-1,0)
11.20	7.9004	3.9	(1,-1,0,0)
19.46	4.5624	1.4	(1,1,-2,0)
19.46	4.5616	2.8	(2,-1,-1,0)
23.68	3.7577	2.3	(1,1,-2,1)
23.68	3.7572	4.7	(2,-1,-1,1)
26.91	3.3128	35.1	(0,0,0,2)
29.23	3.0552	4.7	(1,0,-1,2)
29.23	3.0551	2.4	(1,-1,0,2)
29.92	2.9868	7.5	(2,1,-3,0)
29.92	2.9864	7.4	(3,-1,-2,0)
29.92	2.9861	7.5	(3,-2,-1,0)
32.89	2.7229	44.9	(2,1,-3,1)
32.90	2.7226	44.3	(3,-1,-2,1)
32.90	2.7224	44.7	(3,-2,-1,1)
33.43	2.6807	50.1	(1,1,-2,2)
33.43	2.6805	100.0	(2,-1,-1,2)
34.04	2.6339	36.0	(3,0,-3,0)
34.04	2.6339	36.0	(0,3,-3,0)
34.04	2.6335	36.1	(3,-3,0,0)
35.36	2.5385	7.6	(2,0,-2,2)
35.36	2.5383	3.8	(2,-2,0,2)
41.19	2.1917	1.6	(3,1,-4,0)
41.88	2.1569	2.1	(2,2,-4,1)

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Energy Properties

Formation Energy/atom

-1.01790

eV/atom

Energy/atom

-38.28086

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.2809

eV/atom

Volume/atom

26.54

Å³

c/a Ratio

0.7263

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9934

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006270

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Dy · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1175

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2908

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.142%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6967

smaller = more stable mixing

VEC

7.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8061

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfisc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292590

Reference Citation

The crystal structure and related material properties of Dy9Ho(Pb3Cl)2 were obtained from the Materials Project database (MP-ID: mp-3292590, 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_Dy9Ho(Pb3Cl)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.12309777
_cell_length_b   9.12309667
_cell_length_c   6.62565861
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.98801213
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy9Ho(Pb3Cl)2
_chemical_formula_sum   'Dy9 Ho1 Pb6 Cl2'
_cell_volume   477.63565784
_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  0.26293239  0.99997118  0.25000000  1.0
  Dy  Dy1  1  0.73669782  0.99994886  0.75000000  1.0
  Dy  Dy2  1  0.99997118  0.26293239  0.25000000  1.0
  Dy  Dy3  1  0.99994886  0.73669782  0.75000000  1.0
  Dy  Dy4  1  0.73691028  0.73691028  0.25000000  1.0
  Dy  Dy5  1  0.33331875  0.66660438  0.99995721  1.0
  Dy  Dy6  1  0.66660438  0.33331875  0.99995721  1.0
  Dy  Dy7  1  0.66660438  0.33331875  0.50004279  1.0
  Dy  Dy8  1  0.33331875  0.66660438  0.50004279  1.0
  Ho  Ho9  1  0.26350425  0.26350425  0.75000000  1.0
  Pb  Pb10  1  0.61121341  0.99994885  0.25000000  1.0
  Pb  Pb11  1  0.38847021  0.00047137  0.75000000  1.0
  Pb  Pb12  1  0.99994885  0.61121341  0.25000000  1.0
  Pb  Pb13  1  0.00047137  0.38847021  0.75000000  1.0
  Pb  Pb14  1  0.38859594  0.38859594  0.25000000  1.0
  Pb  Pb15  1  0.61096244  0.61096244  0.75000000  1.0
  Cl  Cl16  1  0.00026286  0.00026286  0.99959641  1.0
  Cl  Cl17  1  0.00026286  0.00026286  0.50040359  1.0

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