Er5RuPb3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292610 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Er5RuPb3

MP-ID

mp-3292610

Elements

Sites

Density

10.9552

g/cm³

Volume

472.60

Å³

Cell a

9.1808

Cell b

9.1808

Cell c

6.4745

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
22.36	3.9754	2.4	(2,0,-2,0)
23.76	3.7447	4.3	(2,-1,-1,1)
27.55	3.2372	15.2	(0,0,0,2)
29.73	3.0051	14.6	(3,-1,-2,0)
29.80	2.9982	2.5	(1,0,-1,2)
32.86	2.7258	100.0	(3,-1,-2,1)
33.82	2.6503	40.5	(3,0,-3,0)
33.88	2.6456	82.0	(2,-1,-1,2)
35.77	2.5102	6.2	(2,0,-2,2)
39.25	2.2952	2.4	(4,-2,-2,0)
40.93	2.2052	3.0	(4,-1,-3,0)
40.98	2.2024	4.2	(3,-1,-2,2)
41.75	2.1633	8.9	(4,-2,-2,1)
43.35	2.0874	18.2	(4,-1,-3,1)
45.64	1.9877	1.6	(4,0,-4,0)
48.63	1.8724	16.5	(4,-2,-2,2)
52.09	1.7557	5.1	(5,-2,-3,1)
52.18	1.7530	27.6	(3,-1,-2,3)
52.76	1.7350	10.2	(5,-1,-4,0)
54.15	1.6939	5.8	(4,0,-4,2)
56.89	1.6186	10.8	(0,0,0,4)
58.00	1.5902	6.3	(5,0,-5,0)
58.00	1.5902	3.1	(5,-5,0,0)
58.04	1.5891	3.4	(5,-2,-3,2)

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Energy Properties

Formation Energy/atom

-0.62348

eV/atom

Energy/atom

-41.05760

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-41.0576

eV/atom

Volume/atom

26.26

Å³

c/a Ratio

0.7052

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

2.9828

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.560%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5268

smaller = more stable mixing

VEC

8.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

3.894

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.563

Family

Er-rich Multi-Component

Matrix Element

Er · 0.556

Related Tasks

Related computation task IDs (1)

aaahfisw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292610

Reference Citation

The crystal structure and related material properties of Er5RuPb3 were obtained from the Materials Project database (MP-ID: mp-3292610, 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_Er5RuPb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.18080381
_cell_length_b   9.18080356
_cell_length_c   6.47448077
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999737
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er5RuPb3
_chemical_formula_sum   'Er10 Ru2 Pb6'
_cell_volume   472.60356162
_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
  Er  Er0  1  1.00000000  0.76354528  0.75000000  1.0
  Er  Er1  1  0.23645472  0.00000000  0.25000000  1.0
  Er  Er2  1  0.76354528  1.00000000  0.75000000  1.0
  Er  Er3  1  0.33333300  0.66666700  0.50000000  1.0
  Er  Er4  1  0.00000000  0.23645472  0.25000000  1.0
  Er  Er5  1  0.66666700  0.33333300  0.50000000  1.0
  Er  Er6  1  0.76354528  0.76354528  0.25000000  1.0
  Er  Er7  1  0.23645472  0.23645472  0.75000000  1.0
  Er  Er8  1  0.33333300  0.66666700  0.00000000  1.0
  Er  Er9  1  0.66666700  0.33333300  0.00000000  1.0
  Ru  Ru10  1  0.00000000  0.00000000  0.00000000  1.0
  Ru  Ru11  1  0.00000000  0.00000000  0.50000000  1.0
  Pb  Pb12  1  0.40281271  0.40281271  0.25000000  1.0
  Pb  Pb13  1  1.00000000  0.40281271  0.75000000  1.0
  Pb  Pb14  1  0.00000000  0.59718729  0.25000000  1.0
  Pb  Pb15  1  0.59718729  0.00000000  0.25000000  1.0
  Pb  Pb16  1  0.40281271  1.00000000  0.75000000  1.0
  Pb  Pb17  1  0.59718729  0.59718729  0.75000000  1.0

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