Y10SiHgPb6

High-Entropy Materials HEA

MP-ID: mp-3297004 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Y10SiHgPb6

MP-ID

mp-3297004

Elements

Sites

Density

7.8126

g/cm³

Volume

501.81

Å³

Cell a

9.2245

Cell b

9.2245

Cell c

6.8095

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
17.11	5.1823	5.2	(1,0,-1,1)
19.24	4.6123	2.1	(2,-1,-1,0)
22.26	3.9943	13.3	(2,0,-2,0)
23.29	3.8188	42.4	(2,-1,-1,1)
25.86	3.4454	4.0	(2,0,-2,1)
26.17	3.4048	21.8	(0,0,0,2)
29.59	3.0194	2.0	(3,-1,-2,0)
32.44	2.7603	87.1	(3,-1,-2,1)
32.69	2.7393	100.0	(2,-1,-1,2)
33.66	2.6629	44.5	(3,0,-3,0)
33.66	2.6629	22.3	(0,3,-3,0)
34.62	2.5912	6.0	(2,0,-2,2)
39.91	2.2591	4.9	(3,-1,-2,2)
40.72	2.2157	1.5	(4,-1,-3,0)
41.33	2.1843	3.9	(4,-2,-2,1)
41.33	2.1843	7.8	(2,2,-4,1)
41.35	2.1834	1.8	(1,0,-1,3)
42.93	2.1069	36.1	(4,-1,-3,1)
43.13	2.0976	4.5	(3,0,-3,2)
44.49	2.0366	8.7	(2,-1,-1,3)
47.63	1.9094	18.7	(4,-2,-2,2)
49.05	1.8571	5.2	(4,-1,-3,2)
49.75	1.8327	1.6	(5,-2,-3,0)
49.75	1.8327	3.3	(3,2,-5,0)

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Energy Properties

Formation Energy/atom

-0.74907

eV/atom

Energy/atom

-34.02621

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.0262

eV/atom

Volume/atom

27.88

Å³

c/a Ratio

0.7382

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.9897

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001970

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.556

Element Family

4d-TM

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

0.3882

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.748%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5164

smaller = more stable mixing

VEC

3.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.369

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfpfw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3297004

Reference Citation

The crystal structure and related material properties of Y10SiHgPb6 were obtained from the Materials Project database (MP-ID: mp-3297004, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Y10SiHgPb6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.22454208
_cell_length_b   9.22454127
_cell_length_c   6.80951869
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000293
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y10SiHgPb6
_chemical_formula_sum   'Y10 Si1 Hg1 Pb6'
_cell_volume   501.80690111
_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
  Y  Y0  1  0.66666700  0.33333300  0.50000000  1.0
  Y  Y1  1  0.33333300  0.66666700  0.50000000  1.0
  Y  Y2  1  0.33333300  0.66666700  0.00000000  1.0
  Y  Y3  1  0.66666700  0.33333300  0.00000000  1.0
  Y  Y4  1  0.74429766  0.74429766  0.22526832  1.0
  Y  Y5  1  0.25570234  0.00000000  0.22526832  1.0
  Y  Y6  1  1.00000000  0.25570234  0.22526832  1.0
  Y  Y7  1  0.25570234  0.25570234  0.77473168  1.0
  Y  Y8  1  0.74429766  0.00000000  0.77473168  1.0
  Y  Y9  1  0.00000000  0.74429766  0.77473168  1.0
  Si  Si10  1  0.00000000  0.00000000  0.00000000  1.0
  Hg  Hg11  1  0.00000000  0.00000000  0.50000000  1.0
  Pb  Pb12  1  0.39095591  0.39095591  0.25018853  1.0
  Pb  Pb13  1  0.60904409  0.00000000  0.25018853  1.0
  Pb  Pb14  1  0.00000000  0.60904409  0.25018853  1.0
  Pb  Pb15  1  0.60904409  0.60904409  0.74981147  1.0
  Pb  Pb16  1  0.39095591  0.00000000  0.74981147  1.0
  Pb  Pb17  1  1.00000000  0.39095591  0.74981147  1.0

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