Er10NiRhPb6

High-Entropy Materials HEA

MP-ID: mp-3294035 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Er10NiRhPb6

MP-ID

mp-3294035

Elements

Sites

Density

10.8428

g/cm³

Volume

471.29

Å³

Cell a

9.0298

Cell b

9.0298

Cell c

6.6743

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
22.74	3.9100	1.5	(2,0,-2,0)
23.79	3.7396	4.7	(2,-1,-1,1)
26.71	3.3371	17.7	(0,0,0,2)
29.09	3.0693	3.7	(1,0,-1,2)
30.24	2.9557	15.8	(3,-1,-2,0)
33.15	2.7026	100.0	(3,-1,-2,1)
33.39	2.6836	28.2	(1,-2,1,2)
33.39	2.6836	56.5	(2,-1,-1,2)
34.40	2.6067	26.3	(3,-3,0,0)
34.40	2.6067	13.1	(3,0,-3,0)
35.36	2.5383	7.2	(2,0,-2,2)
39.94	2.2575	1.2	(4,-2,-2,0)
40.78	2.2126	3.4	(3,-1,-2,2)
41.64	2.1689	2.8	(4,-1,-3,0)
42.26	2.1384	3.0	(2,-4,2,1)
42.26	2.1384	6.0	(4,-2,-2,1)
43.89	2.0627	3.0	(3,-4,1,1)
43.89	2.0627	15.0	(4,-1,-3,1)
46.45	1.9550	1.3	(4,0,-4,0)
48.70	1.8698	5.5	(2,-4,2,2)
48.70	1.8698	11.0	(4,-2,-2,2)
51.41	1.7775	29.5	(3,-1,-2,3)
52.84	1.7325	2.7	(5,-3,-2,1)
52.84	1.7325	2.7	(5,-2,-3,1)

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Energy Properties

Formation Energy/atom

-0.69006

eV/atom

Energy/atom

-40.30579

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-40.3058

eV/atom

Volume/atom

26.18

Å³

c/a Ratio

0.7391

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0611

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000130

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

4.2844

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.566%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5206

smaller = more stable mixing

VEC

9.056

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.797

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkvr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294035

Reference Citation

The crystal structure and related material properties of Er10NiRhPb6 were obtained from the Materials Project database (MP-ID: mp-3294035, 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_Er10NiRhPb6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.02980393
_cell_length_b   9.02980502
_cell_length_c   6.67425429
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000670
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er10NiRhPb6
_chemical_formula_sum   'Er10 Ni1 Rh1 Pb6'
_cell_volume   471.29197470
_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  0.23711450  1.00000000  0.25016057  1.0
  Er  Er1  1  0.76288550  0.00000000  0.74983943  1.0
  Er  Er2  1  1.00000000  0.23711450  0.25016057  1.0
  Er  Er3  1  0.00000000  0.76288550  0.74983943  1.0
  Er  Er4  1  0.76288550  0.76288550  0.25016057  1.0
  Er  Er5  1  0.23711450  0.23711450  0.74983943  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
  Ni  Ni10  1  0.00000000  0.00000000  0.00000000  1.0
  Rh  Rh11  1  0.00000000  0.00000000  0.50000000  1.0
  Pb  Pb12  1  0.59843047  0.00000000  0.24883654  1.0
  Pb  Pb13  1  0.40156953  1.00000000  0.75116346  1.0
  Pb  Pb14  1  0.00000000  0.59843047  0.24883654  1.0
  Pb  Pb15  1  1.00000000  0.40156953  0.75116346  1.0
  Pb  Pb16  1  0.40156953  0.40156953  0.24883654  1.0
  Pb  Pb17  1  0.59843047  0.59843047  0.75116346  1.0

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