Ho10CuAsPb6

High-Entropy Materials HEA

MP-ID: mp-3294693 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Ho10CuAsPb6

MP-ID

mp-3294693

Elements

Sites

Density

10.5340

g/cm³

Volume

477.79

Å³

Cell a

9.0980

Cell b

9.0980

Cell c

6.6653

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

Crystal System

Trigonal

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
11.23	7.8791	1.3	(1,0,-1,0)
23.68	3.7573	5.4	(2,-1,-1,1)
26.75	3.3326	20.5	(0,0,0,2)
29.09	3.0694	3.8	(1,0,-1,2)
30.01	2.9780	14.5	(3,-1,-2,0)
32.94	2.7190	99.9	(3,-1,-2,1)
33.33	2.6884	100.0	(2,-1,-1,2)
34.14	2.6264	59.8	(3,0,-3,0)
35.27	2.5444	6.1	(2,0,-2,2)
40.63	2.2206	1.7	(3,-1,-2,2)
41.32	2.1853	2.7	(4,-1,-3,0)
41.97	2.1526	7.5	(4,-2,-2,1)
43.59	2.0765	22.2	(4,-1,-3,1)
43.89	2.0628	1.5	(3,0,-3,2)
45.43	1.9964	1.2	(2,-1,-1,3)
46.08	1.9698	1.6	(4,0,-4,0)
48.45	1.8787	21.6	(4,-2,-2,2)
51.31	1.7808	29.0	(3,-1,-2,3)
52.45	1.7446	10.1	(5,-2,-3,1)
53.28	1.7194	4.4	(5,-1,-4,0)
53.28	1.7194	2.2	(1,4,-5,0)
54.08	1.6957	6.2	(4,0,-4,2)
55.12	1.6663	13.0	(0,0,0,4)
58.03	1.5893	3.0	(4,-2,-2,3)

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Energy Properties

Formation Energy/atom

-0.80030

eV/atom

Energy/atom

-39.24911

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.2491

eV/atom

Volume/atom

26.54

Å³

c/a Ratio

0.7326

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.5947

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001240

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ho · 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

1.0139

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4296

J/mol·K

Ω Parameter

24.6478

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.028%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5195

smaller = more stable mixing

VEC

8.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.444

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfluz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294693

Reference Citation

The crystal structure and related material properties of Ho10CuAsPb6 were obtained from the Materials Project database (MP-ID: mp-3294693, 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_Ho10CuAsPb6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.09795502
_cell_length_b   9.09795489
_cell_length_c   6.66528205
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000046
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho10CuAsPb6
_chemical_formula_sum   'Ho10 Cu1 As1 Pb6'
_cell_volume   477.78963773
_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
  Ho  Ho0  1  0.24981239  0.00000000  0.74454103  1.0
  Ho  Ho1  1  0.75018761  0.00000000  0.25545897  1.0
  Ho  Ho2  1  1.00000000  0.24981239  0.74454103  1.0
  Ho  Ho3  1  0.00000000  0.75018761  0.25545897  1.0
  Ho  Ho4  1  0.75018761  0.75018761  0.74454103  1.0
  Ho  Ho5  1  0.24981239  0.24981239  0.25545897  1.0
  Ho  Ho6  1  0.33333300  0.66666700  0.50000000  1.0
  Ho  Ho7  1  0.66666700  0.33333300  0.50000000  1.0
  Ho  Ho8  1  0.66666700  0.33333300  0.00000000  1.0
  Ho  Ho9  1  0.33333300  0.66666700  0.00000000  1.0
  Cu  Cu10  1  0.00000000  0.00000000  0.00000000  1.0
  As  As11  1  0.00000000  0.00000000  0.50000000  1.0
  Pb  Pb12  1  0.60726906  0.00000000  0.74957209  1.0
  Pb  Pb13  1  0.39273094  0.00000000  0.25042791  1.0
  Pb  Pb14  1  0.00000000  0.60726906  0.74957209  1.0
  Pb  Pb15  1  1.00000000  0.39273094  0.25042791  1.0
  Pb  Pb16  1  0.39273094  0.39273094  0.74957209  1.0
  Pb  Pb17  1  0.60726906  0.60726906  0.25042791  1.0

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