Er20Cd6OsPd

High-Entropy Materials HEA

MP-ID: mp-3292899 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Er20Cd6OsPd

MP-ID

mp-3292899

Elements

Sites

Density

9.4538

g/cm³

Volume

758.15

Å³

Cell a

9.5262

Cell b

9.5263

Cell c

9.6466

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
9.17	9.6466	2.0	(0,0,0,1)
10.72	8.2501	1.5	(0,1,-1,0)
10.72	8.2500	1.5	(1,0,-1,0)
10.72	8.2500	1.5	(1,-1,0,0)
14.13	6.2699	7.9	(0,1,-1,1)
14.13	6.2698	7.9	(1,0,-1,1)
14.13	6.2698	7.9	(1,-1,0,1)
18.39	4.8233	2.1	(0,0,0,2)
18.63	4.7632	2.3	(1,1,-2,0)
18.63	4.7632	2.3	(1,-2,1,0)
18.63	4.7631	2.3	(2,-1,-1,0)
21.34	4.1639	6.7	(0,1,-1,2)
21.34	4.1639	6.7	(1,0,-1,2)
21.34	4.1639	6.7	(1,-1,0,2)
23.46	3.7928	2.0	(0,2,-2,1)
23.46	3.7928	2.0	(2,0,-2,1)
23.46	3.7928	2.0	(2,-2,0,1)
28.47	3.1349	19.6	(0,2,-2,2)
28.47	3.1349	19.6	(2,0,-2,2)
28.47	3.1349	19.6	(2,-2,0,2)
28.63	3.1182	13.7	(1,2,-3,0)
28.63	3.1182	13.7	(1,-3,2,0)
28.63	3.1182	13.7	(2,1,-3,0)
28.63	3.1182	13.7	(2,-3,1,0)

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Energy Properties

Formation Energy/atom

-0.31726

eV/atom

Energy/atom

-31.57028

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.5703

eV/atom

Volume/atom

27.08

Å³

c/a Ratio

1.0126

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.3079

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001730

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

0.8084

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.7214

J/mol·K

Ω Parameter

27.4867

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.788%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2864

smaller = more stable mixing

VEC

11.786

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.391

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5832

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjdz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292899

Reference Citation

The crystal structure and related material properties of Er20Cd6OsPd were obtained from the Materials Project database (MP-ID: mp-3292899, 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_Er20Cd6OsPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.52623077
_cell_length_b   9.52633943
_cell_length_c   9.64658214
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99939890
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er20Cd6OsPd
_chemical_formula_sum   'Er20 Cd6 Os1 Pd1'
_cell_volume   758.14779850
_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  0.20996937  0.79002840  0.93995620  1.0
  Er  Er1  1  0.20996574  0.41993548  0.93995958  1.0
  Er  Er2  1  0.58006004  0.79003140  0.93995320  1.0
  Er  Er3  1  0.79178992  0.20821106  0.05761591  1.0
  Er  Er4  1  0.79178771  0.58357743  0.05761705  1.0
  Er  Er5  1  0.41642314  0.20821406  0.05761591  1.0
  Er  Er6  1  0.79178992  0.20821106  0.44238409  1.0
  Er  Er7  1  0.79178771  0.58357743  0.44238295  1.0
  Er  Er8  1  0.41642314  0.20821406  0.44238409  1.0
  Er  Er9  1  0.20996937  0.79002840  0.56004380  1.0
  Er  Er10  1  0.20996574  0.41993548  0.56004042  1.0
  Er  Er11  1  0.58006004  0.79003140  0.56004680  1.0
  Er  Er12  1  0.53986548  0.46012901  0.75000000  1.0
  Er  Er13  1  0.53987318  0.07974935  0.75000000  1.0
  Er  Er14  1  0.92026253  0.46012701  0.75000000  1.0
  Er  Er15  1  0.45667799  0.54332830  0.25000000  1.0
  Er  Er16  1  0.45668282  0.91335663  0.25000000  1.0
  Er  Er17  1  0.08665031  0.54332730  0.25000000  1.0
  Er  Er18  1  0.99999663  0.99999426  0.00017138  1.0
  Er  Er19  1  0.99999663  0.99999426  0.49982862  1.0
  Cd  Cd20  1  0.88536569  0.11464732  0.75000000  1.0
  Cd  Cd21  1  0.88535339  0.77070778  0.75000000  1.0
  Cd  Cd22  1  0.22928163  0.11464432  0.75000000  1.0
  Cd  Cd23  1  0.11457193  0.88542157  0.25000000  1.0
  Cd  Cd24  1  0.11458680  0.22916659  0.25000000  1.0
  Cd  Cd25  1  0.77085065  0.88542457  0.25000000  1.0
  Os  Os26  1  0.33332579  0.66664858  0.75000000  1.0
  Pd  Pd27  1  0.66666775  0.33333750  0.25000000  1.0

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