Ho3Er17(Cd3Ru)2

High-Entropy Materials HEA

MP-ID: mp-3292666 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Ho3Er17(Cd3Ru)2

MP-ID

mp-3292666

Elements

Sites

Density

9.3007

g/cm³

Volume

752.51

Å³

Cell a

9.4786

Cell b

9.4786

Cell c

9.6715

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

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
14.15	6.2584	2.4	(1,0,-1,1)
21.33	4.1665	2.5	(1,0,-1,2)
28.53	3.1292	13.8	(2,0,-2,2)
28.77	3.1026	9.8	(2,-3,1,0)
28.77	3.1026	9.8	(3,-1,-2,0)
29.77	3.0007	27.9	(1,0,-1,3)
30.25	2.9543	5.0	(3,-1,-2,1)
32.73	2.7362	9.0	(3,-3,0,0)
32.73	2.7362	4.5	(3,0,-3,0)
34.05	2.6329	64.1	(3,0,-3,1)
34.34	2.6113	100.0	(3,-1,-2,2)
35.41	2.5353	37.9	(2,0,-2,3)
37.19	2.4179	11.8	(0,0,0,4)
37.97	2.3696	4.5	(2,-4,2,0)
37.97	2.3696	9.0	(4,-2,-2,0)
40.35	2.2355	5.0	(3,-1,-2,3)
41.95	2.1538	1.2	(2,-1,-1,4)
43.44	2.0833	4.7	(2,0,-2,4)
48.17	1.8891	4.2	(4,0,-4,2)
48.33	1.8832	1.5	(5,-2,-3,0)
48.34	1.8827	3.0	(1,0,-1,5)
48.98	1.8597	1.0	(1,-4,3,3)
48.98	1.8597	5.1	(4,-1,-3,3)
50.98	1.7913	1.6	(5,-1,-4,0)

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Energy Properties

Formation Energy/atom

-0.30755

eV/atom

Energy/atom

-30.55239

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.5524

eV/atom

Volume/atom

26.88

Å³

c/a Ratio

1.0204

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.7179

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.003610

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Er · 0.607

Element Family

Lanthanide

Solute Fraction

0.393

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0609

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8201

J/mol·K

Ω Parameter

32.1198

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.000%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2870

smaller = more stable mixing

VEC

11.607

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.438

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7653

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfiva

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292666

Reference Citation

The crystal structure and related material properties of Ho3Er17(Cd3Ru)2 were obtained from the Materials Project database (MP-ID: mp-3292666, 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_Ho3Er17(Cd3Ru)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.47857630
_cell_length_b   9.47857703
_cell_length_c   9.67147542
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000091
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho3Er17(Cd3Ru)2
_chemical_formula_sum   'Ho3 Er17 Cd6 Ru2'
_cell_volume   752.50538897
_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
  Ho  Ho0  1  0.54105029  0.45894971  0.25000000  1.0
  Ho  Ho1  1  0.54105029  0.08210059  0.25000000  1.0
  Ho  Ho2  1  0.91789941  0.45894971  0.25000000  1.0
  Er  Er3  1  0.00000000  0.00000000  0.50010404  1.0
  Er  Er4  1  0.00000000  0.00000000  0.99989596  1.0
  Er  Er5  1  0.21031711  0.78968289  0.44050694  1.0
  Er  Er6  1  0.21031711  0.42063522  0.44050694  1.0
  Er  Er7  1  0.57936478  0.78968289  0.44050694  1.0
  Er  Er8  1  0.78973769  0.21026231  0.56002181  1.0
  Er  Er9  1  0.78973769  0.57947537  0.56002181  1.0
  Er  Er10  1  0.42052463  0.21026231  0.56002181  1.0
  Er  Er11  1  0.78973769  0.21026231  0.93997819  1.0
  Er  Er12  1  0.78973769  0.57947537  0.93997819  1.0
  Er  Er13  1  0.42052463  0.21026231  0.93997819  1.0
  Er  Er14  1  0.21031711  0.78968289  0.05949306  1.0
  Er  Er15  1  0.21031711  0.42063522  0.05949306  1.0
  Er  Er16  1  0.57936478  0.78968289  0.05949306  1.0
  Er  Er17  1  0.45882493  0.54117507  0.75000000  1.0
  Er  Er18  1  0.45882493  0.91765087  0.75000000  1.0
  Er  Er19  1  0.08234913  0.54117507  0.75000000  1.0
  Cd  Cd20  1  0.88592816  0.11407184  0.25000000  1.0
  Cd  Cd21  1  0.88592816  0.77185731  0.25000000  1.0
  Cd  Cd22  1  0.22814269  0.11407184  0.25000000  1.0
  Cd  Cd23  1  0.11438537  0.88561463  0.75000000  1.0
  Cd  Cd24  1  0.11438537  0.22877073  0.75000000  1.0
  Cd  Cd25  1  0.77122927  0.88561463  0.75000000  1.0
  Ru  Ru26  1  0.33333300  0.66666700  0.25000000  1.0
  Ru  Ru27  1  0.66666700  0.33333300  0.75000000  1.0

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