Er20Cd3Ni2Au3

High-Entropy Materials HEA

MP-ID: mp-3292796 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Er20Cd3Ni2Au3

MP-ID

mp-3292796

Elements

Sites

Density

10.0844

g/cm³

Volume

722.99

Å³

Cell a

9.4408

Cell b

9.4409

Cell c

9.3665

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

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
9.44	9.3665	21.7	(0,0,0,1)
10.82	8.1761	2.8	(0,1,-1,0)
10.82	8.1760	2.8	(1,0,-1,0)
10.82	8.1760	2.8	(1,-1,0,0)
14.38	6.1595	2.8	(0,1,-1,1)
14.38	6.1595	2.8	(1,0,-1,1)
14.38	6.1595	2.8	(1,-1,0,1)
18.95	4.6832	6.2	(0,0,0,2)
21.74	4.0880	2.3	(0,2,-2,0)
21.74	4.0880	2.3	(2,0,-2,0)
21.74	4.0880	2.3	(2,-2,0,0)
23.75	3.7467	2.4	(0,2,-2,1)
23.75	3.7467	2.4	(2,0,-2,1)
23.75	3.7467	2.4	(2,-2,0,1)
26.82	3.3246	1.6	(1,1,-2,2)
26.82	3.3246	1.6	(1,-2,1,2)
26.82	3.3246	1.6	(2,-1,-1,2)
28.89	3.0903	12.6	(1,2,-3,0)
28.89	3.0903	12.6	(2,1,-3,0)
28.89	3.0903	12.6	(1,-3,2,0)
28.89	3.0903	12.6	(2,-3,1,0)
28.89	3.0902	12.6	(3,-1,-2,0)
28.89	3.0902	12.6	(3,-2,-1,0)
28.99	3.0798	15.0	(0,2,-2,2)

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Energy Properties

Formation Energy/atom

-0.42039

eV/atom

Energy/atom

-33.08260

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.0826

eV/atom

Volume/atom

25.82

Å³

c/a Ratio

0.9921

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.7794

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002460

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Er · 0.714

Element Family

Lanthanide

Solute Fraction

0.286

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9075

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5447

J/mol·K

Ω Parameter

12.6984

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.736%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4236

smaller = more stable mixing

VEC

11.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.961

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6546

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjaa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292796

Reference Citation

The crystal structure and related material properties of Er20Cd3Ni2Au3 were obtained from the Materials Project database (MP-ID: mp-3292796, 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_Er20Cd3Ni2Au3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.44084223
_cell_length_b   9.44088439
_cell_length_c   9.36647469
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99959962
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er20Cd3Ni2Au3
_chemical_formula_sum   'Er20 Cd3 Ni2 Au3'
_cell_volume   722.98946248
_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  0.99999749  0.00000020  0.46289962  1.0
  Er  Er1  1  0.99999749  0.00000020  0.03710038  1.0
  Er  Er2  1  0.54298285  0.45694272  0.25000000  1.0
  Er  Er3  1  0.54304582  0.08602756  0.25000000  1.0
  Er  Er4  1  0.91396543  0.45701075  0.25000000  1.0
  Er  Er5  1  0.45644907  0.54351449  0.75000000  1.0
  Er  Er6  1  0.45648187  0.91292260  0.75000000  1.0
  Er  Er7  1  0.08707027  0.54354967  0.75000000  1.0
  Er  Er8  1  0.20948539  0.79054288  0.43565134  1.0
  Er  Er9  1  0.20945633  0.41895132  0.43564876  1.0
  Er  Er10  1  0.58104215  0.79050170  0.43564870  1.0
  Er  Er11  1  0.79128621  0.20872319  0.56153043  1.0
  Er  Er12  1  0.79127752  0.58256701  0.56152814  1.0
  Er  Er13  1  0.41743557  0.20870932  0.56152996  1.0
  Er  Er14  1  0.79128621  0.20872319  0.93846957  1.0
  Er  Er15  1  0.79127752  0.58256701  0.93847186  1.0
  Er  Er16  1  0.41743557  0.20870932  0.93847004  1.0
  Er  Er17  1  0.20948539  0.79054288  0.06434866  1.0
  Er  Er18  1  0.20945633  0.41895132  0.06435124  1.0
  Er  Er19  1  0.58104215  0.79050170  0.06435130  1.0
  Cd  Cd20  1  0.11004012  0.89001604  0.75000000  1.0
  Cd  Cd21  1  0.11001581  0.22002145  0.75000000  1.0
  Cd  Cd22  1  0.77998436  0.88998190  0.75000000  1.0
  Ni  Ni23  1  0.33331882  0.66667506  0.25000000  1.0
  Ni  Ni24  1  0.66667535  0.33335329  0.75000000  1.0
  Au  Au25  1  0.87036957  0.12968722  0.25000000  1.0
  Au  Au26  1  0.87033133  0.74068201  0.25000000  1.0
  Au  Au27  1  0.25930803  0.12962600  0.25000000  1.0

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