Er10ZnSiPb6

High-Entropy Materials HEA

MP-ID: mp-3296696 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Er10ZnSiPb6

MP-ID

mp-3296696

Elements

Sites

Density

10.5851

g/cm³

Volume

472.08

Å³

Cell a

9.1198

Cell b

9.1198

Cell c

6.5542

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
11.20	7.8980	3.7	(1,0,-1,0)
23.77	3.7431	5.8	(2,-1,-1,1)
27.21	3.2771	21.4	(0,0,0,2)
29.51	3.0269	5.2	(1,0,-1,2)
29.93	2.9852	13.9	(3,-1,-2,0)
29.93	2.9852	2.8	(1,2,-3,0)
32.97	2.7167	99.6	(3,-1,-2,1)
33.68	2.6611	100.0	(2,-1,-1,2)
34.05	2.6327	22.3	(3,-3,0,0)
34.05	2.6327	44.7	(3,0,-3,0)
35.60	2.5218	6.7	(2,0,-2,2)
40.89	2.2068	1.2	(3,-1,-2,2)
41.21	2.1905	2.6	(4,-1,-3,0)
41.96	2.1534	2.4	(4,-2,-2,1)
41.96	2.1534	4.9	(2,2,-4,1)
43.56	2.0775	11.4	(4,-1,-3,1)
43.56	2.0775	11.4	(3,1,-4,1)
44.13	2.0524	1.1	(3,-3,0,2)
44.13	2.0524	2.1	(3,0,-3,2)
46.07	1.9703	1.3	(2,-1,-1,3)
48.65	1.8716	7.6	(4,-2,-2,2)
48.65	1.8716	15.1	(2,2,-4,2)
51.86	1.7630	22.5	(3,-1,-2,3)
51.86	1.7630	4.5	(1,2,-3,3)

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Energy Properties

Formation Energy/atom

-0.67766

eV/atom

Energy/atom

-39.26930

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.2693

eV/atom

Volume/atom

26.23

Å³

c/a Ratio

0.7187

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.5410

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001150

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Er · 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

13.2805

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.329%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5008

smaller = more stable mixing

VEC

8.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.846

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoua

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296696

Reference Citation

The crystal structure and related material properties of Er10ZnSiPb6 were obtained from the Materials Project database (MP-ID: mp-3296696, 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_Er10ZnSiPb6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.11979518
_cell_length_b   9.11979434
_cell_length_c   6.55417366
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001015
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er10ZnSiPb6
_chemical_formula_sum   'Er10 Zn1 Si1 Pb6'
_cell_volume   472.08332585
_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
  Er  Er0  1  0.25378194  1.00000000  0.23435307  1.0
  Er  Er1  1  0.74621806  0.00000000  0.76564693  1.0
  Er  Er2  1  1.00000000  0.25378194  0.23435307  1.0
  Er  Er3  1  0.00000000  0.74621806  0.76564693  1.0
  Er  Er4  1  0.74621806  0.74621806  0.23435307  1.0
  Er  Er5  1  0.25378194  0.25378194  0.76564693  1.0
  Er  Er6  1  0.33333300  0.66666700  0.00000000  1.0
  Er  Er7  1  0.66666700  0.33333300  0.00000000  1.0
  Er  Er8  1  0.66666700  0.33333300  0.50000000  1.0
  Er  Er9  1  0.33333300  0.66666700  0.50000000  1.0
  Zn  Zn10  1  0.00000000  0.00000000  0.50000000  1.0
  Si  Si11  1  0.00000000  0.00000000  0.00000000  1.0
  Pb  Pb12  1  0.61069004  0.00000000  0.25038349  1.0
  Pb  Pb13  1  0.38930996  1.00000000  0.74961651  1.0
  Pb  Pb14  1  0.00000000  0.61069004  0.25038349  1.0
  Pb  Pb15  1  1.00000000  0.38930996  0.74961651  1.0
  Pb  Pb16  1  0.38930996  0.38930996  0.25038349  1.0
  Pb  Pb17  1  0.61069004  0.61069004  0.74961651  1.0

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