Ho10PPb6Br

High-Entropy Materials HEA

MP-ID: mp-3294034 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Ho10PPb6Br

MP-ID

mp-3294034

Elements

Sites

Density

10.3485

g/cm³

Volume

481.93

Å³

Cell a

9.0728

Cell b

9.0728

Cell c

6.7604

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
11.26	7.8573	3.0	(1,0,-1,0)
23.62	3.7669	5.9	(2,-1,-1,1)
26.37	3.3802	21.8	(0,0,0,2)
28.75	3.1051	4.5	(1,0,-1,2)
30.09	2.9698	17.0	(3,-1,-2,0)
32.94	2.7190	69.0	(3,-1,-2,1)
32.94	2.7190	34.5	(2,1,-3,1)
33.05	2.7105	100.0	(2,-1,-1,2)
34.24	2.6191	56.8	(3,0,-3,0)
35.02	2.5623	8.4	(2,0,-2,2)
40.43	2.2310	2.1	(3,-1,-2,2)
41.44	2.1792	3.4	(4,-1,-3,0)
42.02	2.1504	7.1	(4,-2,-2,1)
43.64	2.0741	24.1	(4,-1,-3,1)
43.72	2.0703	1.0	(3,0,-3,2)
44.91	2.0182	1.5	(2,-1,-1,3)
46.22	1.9643	1.5	(4,0,-4,0)
48.32	1.8835	19.8	(4,-2,-2,2)
50.86	1.7952	28.8	(3,-1,-2,3)
52.54	1.7417	9.9	(5,-2,-3,1)
53.44	1.7146	5.2	(5,-1,-4,0)
53.44	1.7146	1.0	(4,1,-5,0)
53.99	1.6984	6.8	(4,0,-4,2)
54.28	1.6901	12.6	(0,0,0,4)

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Energy Properties

Formation Energy/atom

-0.96447

eV/atom

Energy/atom

-39.23031

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.2303

eV/atom

Volume/atom

26.77

Å³

c/a Ratio

0.7451

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9361

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001940

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

0.056

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

4.9238

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.698%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5953

smaller = more stable mixing

VEC

8.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.047

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkvq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294034

Reference Citation

The crystal structure and related material properties of Ho10PPb6Br were obtained from the Materials Project database (MP-ID: mp-3294034, 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_Ho10PPb6Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.07277969
_cell_length_b   9.07277985
_cell_length_c   6.76039259
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000300
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho10PPb6Br
_chemical_formula_sum   'Ho10 P1 Pb6 Br1'
_cell_volume   481.92923617
_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  0.25005704  0.00000000  0.73003431  1.0
  Ho  Ho1  1  0.74994296  1.00000000  0.26996569  1.0
  Ho  Ho2  1  0.00000000  0.25005704  0.73003431  1.0
  Ho  Ho3  1  1.00000000  0.74994296  0.26996569  1.0
  Ho  Ho4  1  0.74994296  0.74994296  0.73003431  1.0
  Ho  Ho5  1  0.25005704  0.25005704  0.26996569  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
  P  P10  1  0.00000000  0.00000000  0.50000000  1.0
  Pb  Pb11  1  0.60498386  0.00000000  0.75120754  1.0
  Pb  Pb12  1  0.39501614  1.00000000  0.24879246  1.0
  Pb  Pb13  1  0.00000000  0.60498386  0.75120754  1.0
  Pb  Pb14  1  1.00000000  0.39501614  0.24879246  1.0
  Pb  Pb15  1  0.39501614  0.39501614  0.75120754  1.0
  Pb  Pb16  1  0.60498386  0.60498386  0.24879246  1.0
  Br  Br17  1  0.00000000  0.00000000  0.00000000  1.0

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