ErCu2(PPd)2

High-Entropy Materials HEA

MP-ID: mp-3296604 · Space group: Pnnm (#58)

Materials Project API

Basic Information

Formula

ErCu2(PPd)2

MP-ID

mp-3296604

Elements

Sites

Density

9.1169

g/cm³

Volume

207.32

Å³

Cell a

7.5022

Cell b

7.2765

Cell c

3.7979

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnnm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

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
23.72	3.7511	14.8	(2,0,0)
24.47	3.6382	1.8	(0,2,0)
26.30	3.3884	1.7	(1,0,1)
26.47	3.3669	18.1	(0,1,1)
26.74	3.3341	7.6	(2,1,0)
29.07	3.0717	16.1	(1,1,1)
34.34	2.6116	8.9	(2,2,0)
35.84	2.5056	71.5	(2,1,1)
36.23	2.4796	100.0	(1,2,1)
38.05	2.3650	34.1	(3,1,0)
39.03	2.3079	43.0	(1,3,0)
41.99	2.1519	45.8	(2,2,1)
43.32	2.0886	2.1	(3,0,1)
43.93	2.0609	5.7	(3,2,0)
44.48	2.0368	4.5	(2,3,0)
45.16	2.0076	30.2	(3,1,1)
46.02	1.9723	10.4	(1,3,1)
47.90	1.8989	35.3	(0,0,2)
50.23	1.8162	11.5	(4,1,0)
51.71	1.7679	10.5	(1,4,0)
52.56	1.7411	5.0	(3,3,0)
54.13	1.6942	3.5	(2,0,2)
55.09	1.6671	3.6	(4,2,0)
55.71	1.6501	2.1	(2,1,2)

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Energy Properties

Formation Energy/atom

-0.76477

eV/atom

Energy/atom

-17.84249

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.8425

eV/atom

Volume/atom

14.81

Å³

c/a Ratio

0.5062

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Cu · 0.286

Element Family

3d-TM

Solute Fraction

0.714

Interstitial Fraction

0.286

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3518

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.2387

J/mol·K

Ω Parameter

1.6298

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.400%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3263

smaller = more stable mixing

VEC

9.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.677

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9751

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoqm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296604

Reference Citation

The crystal structure and related material properties of ErCu2(PPd)2 were obtained from the Materials Project database (MP-ID: mp-3296604, 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_ErCu2(PPd)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.50216992
_cell_length_b   7.27648664
_cell_length_c   3.79788119
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErCu2(PPd)2
_chemical_formula_sum   'Er2 Cu4 P4 Pd4'
_cell_volume   207.32420459
_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  0.50000000  0.50000000  0.00000000  1.0
  Er  Er1  1  0.00000000  0.00000000  0.50000000  1.0
  Cu  Cu2  1  0.16000096  0.57941640  0.50000000  1.0
  Cu  Cu3  1  0.83999904  0.42058360  0.50000000  1.0
  Cu  Cu4  1  0.33999904  0.07941640  0.00000000  1.0
  Cu  Cu5  1  0.66000096  0.92058360  0.00000000  1.0
  P  P6  1  0.71390499  0.72092914  0.50000000  1.0
  P  P7  1  0.28609501  0.27907086  0.50000000  1.0
  P  P8  1  0.21390499  0.77907086  0.00000000  1.0
  P  P9  1  0.78609501  0.22092914  0.00000000  1.0
  Pd  Pd10  1  0.58793286  0.17454548  0.50000000  1.0
  Pd  Pd11  1  0.41206714  0.82545452  0.50000000  1.0
  Pd  Pd12  1  0.08793286  0.32545452  0.00000000  1.0
  Pd  Pd13  1  0.91206714  0.67454548  0.00000000  1.0

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