Er10RuPb6Au

High-Entropy Materials HEA

MP-ID: mp-3296092 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Er10RuPb6Au

MP-ID

mp-3296092

Elements

Sites

Density

11.0893

g/cm³

Volume

481.25

Å³

Cell a

9.0600

Cell b

9.0600

Cell c

6.7699

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
11.28	7.8462	1.3	(1,0,-1,0)
22.67	3.9231	3.8	(2,0,-2,0)
23.63	3.7649	5.4	(2,-1,-1,1)
26.33	3.3849	14.5	(0,0,0,2)
30.13	2.9656	9.0	(3,-1,-2,0)
32.97	2.7164	100.0	(3,-1,-2,1)
33.04	2.7116	72.0	(2,-1,-1,2)
33.04	2.7116	36.0	(1,1,-2,2)
34.29	2.6154	53.3	(3,0,-3,0)
35.01	2.5628	4.0	(2,0,-2,2)
39.80	2.2650	1.0	(2,-4,2,0)
39.80	2.2650	2.0	(4,-2,-2,0)
40.44	2.2306	6.9	(3,-1,-2,2)
41.50	2.1761	1.1	(4,-1,-3,0)
41.64	2.1687	1.1	(1,0,-1,3)
42.07	2.1480	5.0	(4,-2,-2,1)
42.07	2.1480	2.5	(2,2,-4,1)
43.69	2.0717	14.0	(4,-1,-3,1)
43.69	2.0717	7.0	(3,1,-4,1)
44.87	2.0199	1.2	(2,-1,-1,3)
46.28	1.9616	1.1	(4,-4,0,0)
46.28	1.9616	2.1	(4,0,-4,0)
48.35	1.8824	14.3	(4,-2,-2,2)
48.35	1.8824	7.1	(2,2,-4,2)

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Energy Properties

Formation Energy/atom

-0.68208

eV/atom

Energy/atom

-42.51400

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-42.5140

eV/atom

Volume/atom

26.74

Å³

c/a Ratio

0.7472

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.3456

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000720

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

0.000

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

9.8367

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.688%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5496

smaller = more stable mixing

VEC

9.056

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.217

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnwu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296092

Reference Citation

The crystal structure and related material properties of Er10RuPb6Au were obtained from the Materials Project database (MP-ID: mp-3296092, 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_Er10RuPb6Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.06000641
_cell_length_b   9.06000663
_cell_length_c   6.76988592
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000988
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er10RuPb6Au
_chemical_formula_sum   'Er10 Ru1 Pb6 Au1'
_cell_volume   481.24802418
_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  0.24384900  1.00000000  0.22807331  1.0
  Er  Er1  1  0.75615100  0.00000000  0.77192669  1.0
  Er  Er2  1  1.00000000  0.24384900  0.22807331  1.0
  Er  Er3  1  0.00000000  0.75615100  0.77192669  1.0
  Er  Er4  1  0.75615100  0.75615100  0.22807331  1.0
  Er  Er5  1  0.24384900  0.24384900  0.77192669  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
  Ru  Ru10  1  0.00000000  0.00000000  0.00000000  1.0
  Pb  Pb11  1  0.60006064  0.00000000  0.25302816  1.0
  Pb  Pb12  1  0.39993936  1.00000000  0.74697184  1.0
  Pb  Pb13  1  0.00000000  0.60006064  0.25302816  1.0
  Pb  Pb14  1  1.00000000  0.39993936  0.74697184  1.0
  Pb  Pb15  1  0.39993936  0.39993936  0.25302816  1.0
  Pb  Pb16  1  0.60006064  0.60006064  0.74697184  1.0
  Au  Au17  1  0.00000000  0.00000000  0.50000000  1.0

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