Ho3Tm2SiPb3

High-Entropy Materials HEA

MP-ID: mp-3296802 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Ho3Tm2SiPb3

MP-ID

mp-3296802

Elements

Sites

Density

10.4107

g/cm³

Volume

472.88

Å³

Cell a

9.1842

Cell b

9.1842

Cell c

6.4734

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
11.12	7.9538	6.8	(1,0,-1,0)
19.33	4.5921	1.1	(2,-1,-1,0)
23.76	3.7454	4.9	(2,-1,-1,1)
27.56	3.2367	20.5	(0,0,0,2)
29.72	3.0062	20.7	(3,-1,-2,0)
29.80	2.9980	6.4	(1,0,-1,2)
32.85	2.7266	100.0	(3,-1,-2,1)
33.81	2.6513	18.0	(3,-3,0,0)
33.81	2.6513	35.9	(3,0,-3,0)
33.88	2.6456	85.6	(2,-1,-1,2)
35.77	2.5104	9.2	(2,0,-2,2)
40.91	2.2060	4.6	(4,-1,-3,0)
41.74	2.1640	7.2	(4,-2,-2,1)
43.33	2.0881	7.6	(4,-3,-1,1)
43.33	2.0881	15.3	(4,-1,-3,1)
44.16	2.0510	1.8	(3,0,-3,2)
45.62	1.9884	1.1	(4,0,-4,0)
48.62	1.8727	18.1	(4,-2,-2,2)
52.07	1.7563	6.4	(5,-2,-3,1)
52.07	1.7563	3.2	(3,2,-5,1)
52.18	1.7530	27.5	(3,-1,-2,3)
52.74	1.7357	5.8	(5,-1,-4,0)
54.13	1.6943	7.9	(4,0,-4,2)
56.90	1.6184	11.1	(0,0,0,4)

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Energy Properties

Formation Energy/atom

-0.73381

eV/atom

Energy/atom

-39.23551

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.2355

eV/atom

Volume/atom

26.27

Å³

c/a Ratio

0.7048

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.3516

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000740

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

0.111

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

131.6498

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.814%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5048

smaller = more stable mixing

VEC

8.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.113

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoyc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296802

Reference Citation

The crystal structure and related material properties of Ho3Tm2SiPb3 were obtained from the Materials Project database (MP-ID: mp-3296802, 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_Ho3Tm2SiPb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.18421020
_cell_length_b   9.18421011
_cell_length_c   6.47344441
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000382
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho3Tm2SiPb3
_chemical_formula_sum   'Ho6 Tm4 Si2 Pb6'
_cell_volume   472.87860330
_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  0.75063324  0.75063324  0.25000000  1.0
  Ho  Ho1  1  0.24936676  1.00000000  0.25000000  1.0
  Ho  Ho2  1  1.00000000  0.24936676  0.25000000  1.0
  Ho  Ho3  1  0.24936676  0.24936676  0.75000000  1.0
  Ho  Ho4  1  0.75063324  0.00000000  0.75000000  1.0
  Ho  Ho5  1  0.00000000  0.75063324  0.75000000  1.0
  Tm  Tm6  1  0.66666700  0.33333300  0.50000000  1.0
  Tm  Tm7  1  0.33333300  0.66666700  0.50000000  1.0
  Tm  Tm8  1  0.33333300  0.66666700  0.00000000  1.0
  Tm  Tm9  1  0.66666700  0.33333300  0.00000000  1.0
  Si  Si10  1  0.00000000  0.00000000  0.50000000  1.0
  Si  Si11  1  0.00000000  0.00000000  0.00000000  1.0
  Pb  Pb12  1  0.39448456  0.39448456  0.25000000  1.0
  Pb  Pb13  1  0.60551544  1.00000000  0.25000000  1.0
  Pb  Pb14  1  1.00000000  0.60551544  0.25000000  1.0
  Pb  Pb15  1  0.60551544  0.60551544  0.75000000  1.0
  Pb  Pb16  1  0.39448456  0.00000000  0.75000000  1.0
  Pb  Pb17  1  0.00000000  0.39448456  0.75000000  1.0

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