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ErZn2Cu2Pd

高熵材料 HEA

MP-ID: mp-3251783 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula
ErZn2Cu2Pd
MP-ID
mp-3251783
Elements
4
Sites
6
Density
9.9427
g/cm³
Volume
88.78
ų
Cell a
5.0126
Å
Cell b
4.9991
Å
Cell c
4.9991
Å
α Angle
60.49
°
β Angle
59.91
°
γ Angle
59.91
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oI
Stability
Yes
Packing Fraction
-

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
21.70 4.0947 10.7 (0,1,0)
21.77 4.0821 8.4 (1,1,1)
25.07 3.5527 3.0 (1,0,1)
25.07 3.5527 3.0 (1,1,0)
25.32 3.5169 3.1 (0,1,1)
35.66 2.5180 24.7 (0,1,-1)
35.83 2.5063 25.9 (2,1,1)
35.93 2.4994 100.0 (1,2,1)
42.17 2.1431 24.4 (1,0,2)
42.17 2.1431 73.3 (1,1,-1)
42.28 2.1377 23.5 (2,1,2)
42.28 2.1377 70.5 (2,1,0)
42.53 2.1256 46.1 (0,2,1)
42.57 2.1238 23.6 (1,2,2)
42.57 2.1238 23.6 (1,-1,-1)
44.24 2.0474 29.8 (0,2,0)
44.38 2.0411 30.4 (2,2,2)
56.35 1.6328 1.2 (0,2,-1)
56.70 1.6234 1.8 (1,0,-2)
56.79 1.6211 1.7 (2,3,2)
64.23 1.4502 18.1 (1,3,0)
64.45 1.4457 4.5 (3,2,3)
64.45 1.4457 13.6 (3,3,2)
64.65 1.4417 9.3 (0,3,1)
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Energy Properties

Formation Energy/atom
-0.48842
eV/atom
Energy/atom
-16.55520
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.5552
eV/atom
Volume/atom
14.80
ų
c/a Ratio
0.9973

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zn · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3297
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0548
J/mol·K
Ω Parameter
1.2305
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.688%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2965
smaller = more stable mixing
VEC
11.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-11.576
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)
aaahdaip

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3251783
Reference Citation

The crystal structure and related material properties of ErZn2Cu2Pd were obtained from the Materials Project database (MP-ID: mp-3251783, 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…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_ErZn2Cu2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01260019
_cell_length_b   4.99908599
_cell_length_c   4.99908650
_cell_angle_alpha   60.49001377
_cell_angle_beta   59.91052870
_cell_angle_gamma   59.91053383
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErZn2Cu2Pd
_chemical_formula_sum   'Er1 Zn2 Cu2 Pd1'
_cell_volume   88.78075398
_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  0.00297596  0.99702404  0.99702404  1.0
  Zn  Zn1  1  0.62162665  0.62392961  0.13281710  1.0
  Zn  Zn2  1  0.62162665  0.13281710  0.62392961  1.0
  Cu  Cu3  1  0.12504217  0.62509804  0.62509804  1.0
  Cu  Cu4  1  0.62476276  0.62509804  0.62509804  1.0
  Pd  Pd5  1  0.25396582  0.24603418  0.24603418  1.0
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