ErSnPd

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079874 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

ErSnPd

MP-ID

mp-1079874

Elements

Sites

Density

10.2285

g/cm³

Volume

191.11

Å³

Cell a

3.9343

Cell b

7.4893

Cell c

7.4893

α Angle

120.00

β Angle

90.00

γ Angle

90.00

Space Group

P-62m

Point Group

-6m2

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
23.76	3.7447	2.1	(0,1,-1,1)
23.76	3.7447	1.0	(0,2,-2,-1)
27.50	3.2430	2.9	(0,0,0,2)
27.50	3.2430	5.8	(0,2,-2,0)
33.02	2.7124	100.0	(1,1,-2,1)
33.02	2.7124	50.1	(1,2,-3,-1)
35.89	2.5024	39.7	(1,0,-1,2)
35.89	2.5024	79.3	(1,2,-3,0)
36.66	2.4515	21.3	(0,1,-1,2)
36.66	2.4515	21.3	(0,2,-2,1)
36.66	2.4515	21.2	(0,3,-3,-1)
41.78	2.1620	18.0	(0,0,0,3)
41.78	2.1620	18.0	(0,3,-3,0)
41.78	2.1620	18.0	(0,3,-3,-3)
43.50	2.0806	9.4	(1,1,-2,2)
43.50	2.0806	9.5	(1,2,-3,1)
43.50	2.0806	9.4	(1,3,-4,-1)
46.15	1.9671	35.6	(2,0,-2,0)
48.63	1.8723	2.4	(0,2,-2,2)
48.63	1.8723	1.2	(0,4,-4,-2)
50.75	1.7989	6.3	(0,1,-1,3)
50.75	1.7989	6.3	(0,3,-3,1)
50.75	1.7989	6.4	(0,4,-4,-1)
54.26	1.6906	2.1	(1,2,-3,2)

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Energy Properties

Formation Energy/atom

-0.93203

eV/atom

Energy/atom

-5.51775

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.1867

eV/atom

Volume/atom

21.23

Å³

c/a Ratio

1.9036

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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 · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

1.9397

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.167%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4079

smaller = more stable mixing

VEC

8.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.491

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Er-rich Multi-Component

Matrix Element

Er · 0.333

Related Tasks

Related computation task IDs (5)

aaadnecj aaadspmw aaaemckt aaaeucve aaafiybt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079874

Reference Citation

The crystal structure and related material properties of ErSnPd were obtained from the Materials Project database (MP-ID: mp-1079874, 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_ErSnPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.93426533
_cell_length_b   7.48929369
_cell_length_c   7.48931212
_cell_angle_alpha   119.99991813
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErSnPd
_chemical_formula_sum   'Er3 Sn3 Pd3'
_cell_volume   191.10736630
_cell_formula_units_Z   3
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  0.50000000  0.59500526  1.00000000  1.0
  Er  Er1  1  0.50000000  0.40494090  0.40495570  1.0
  Er  Er2  1  0.50000000  0.99998520  0.59504430  1.0
  Sn  Sn3  1  -0.00000000  0.26065210  1.00000000  1.0
  Sn  Sn4  1  0.00000000  0.73932112  0.73933163  1.0
  Sn  Sn5  1  0.00000000  0.99998849  0.26066837  1.0
  Pd  Pd6  1  0.00000000  0.33331363  0.66683145  1.0
  Pd  Pd7  1  -0.00000000  0.66648118  0.33316855  1.0
  Pd  Pd8  1  0.50000000  0.00021012  -0.00000000  1.0

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