Ho3Zr2Pb3Cl

High-Entropy Materials HEA

MP-ID: mp-3296040 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Ho3Zr2Pb3Cl

MP-ID

mp-3296040

Elements

Sites

Density

10.1907

g/cm³

Volume

434.84

Å³

Cell a

8.9748

Cell b

8.9748

Cell c

6.2337

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
11.38	7.7724	1.3	(1,0,-1,0)
19.78	4.4874	5.7	(2,-1,-1,0)
19.78	4.4874	11.5	(1,1,-2,0)
22.88	3.8862	1.2	(2,0,-2,0)
24.44	3.6419	3.9	(2,-1,-1,1)
28.64	3.1168	33.2	(0,0,0,2)
30.43	2.9377	9.9	(3,-1,-2,0)
30.91	2.8929	1.3	(1,0,-1,2)
33.73	2.6574	100.0	(3,-1,-2,1)
34.62	2.5908	59.6	(3,0,-3,0)
35.05	2.5599	72.8	(2,-1,-1,2)
36.97	2.4314	4.9	(2,0,-2,2)
41.91	2.1557	1.6	(4,-1,-3,0)
42.28	2.1378	1.7	(3,-1,-2,2)
42.84	2.1111	3.6	(4,-2,-2,1)
44.47	2.0373	10.8	(4,-1,-3,1)
44.47	2.0373	21.5	(3,1,-4,1)
45.53	1.9924	13.7	(3,0,-3,2)
46.75	1.9431	1.9	(4,0,-4,0)
50.09	1.8210	13.4	(4,-2,-2,2)
53.45	1.7144	12.5	(5,-2,-3,1)
54.06	1.6964	26.6	(3,-1,-2,3)
55.75	1.6489	5.1	(4,0,-4,2)
59.30	1.5584	9.9	(0,0,0,4)

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Energy Properties

Formation Energy/atom

-0.89249

eV/atom

Energy/atom

-36.35376

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.3538

eV/atom

Volume/atom

24.16

Å³

c/a Ratio

0.6946

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.2675

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002910

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ho · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

4.0945

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.213%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6749

smaller = more stable mixing

VEC

6.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.381

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnuu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296040

Reference Citation

The crystal structure and related material properties of Ho3Zr2Pb3Cl were obtained from the Materials Project database (MP-ID: mp-3296040, 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_Ho3Zr2Pb3Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.97481379
_cell_length_b   8.97481339
_cell_length_c   6.23365999
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000148
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho3Zr2Pb3Cl
_chemical_formula_sum   'Ho6 Zr4 Pb6 Cl2'
_cell_volume   434.83511631
_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
  Ho  Ho0  1  0.26483196  0.00000000  0.75000000  1.0
  Ho  Ho1  1  0.73516804  0.00000000  0.25000000  1.0
  Ho  Ho2  1  0.00000000  0.26483196  0.75000000  1.0
  Ho  Ho3  1  1.00000000  0.73516804  0.25000000  1.0
  Ho  Ho4  1  0.73516804  0.73516804  0.75000000  1.0
  Ho  Ho5  1  0.26483196  0.26483196  0.25000000  1.0
  Zr  Zr6  1  0.33333300  0.66666700  0.50000000  1.0
  Zr  Zr7  1  0.66666700  0.33333300  0.50000000  1.0
  Zr  Zr8  1  0.66666700  0.33333300  0.00000000  1.0
  Zr  Zr9  1  0.33333300  0.66666700  0.00000000  1.0
  Pb  Pb10  1  0.60844577  0.00000000  0.75000000  1.0
  Pb  Pb11  1  0.39155423  0.00000000  0.25000000  1.0
  Pb  Pb12  1  0.00000000  0.60844577  0.75000000  1.0
  Pb  Pb13  1  1.00000000  0.39155423  0.25000000  1.0
  Pb  Pb14  1  0.39155423  0.39155423  0.75000000  1.0
  Pb  Pb15  1  0.60844577  0.60844577  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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