YbY9Cd3Ru

High-Entropy Materials HEA

MP-ID: mp-3296201 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

YbY9Cd3Ru

MP-ID

mp-3296201

Elements

Sites

Density

5.9426

g/cm³

Volume

788.83

Å³

Cell a

9.6381

Cell b

9.6381

Cell c

9.8056

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

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
10.60	8.3468	17.0	(1,0,-1,0)
13.93	6.3559	3.8	(1,0,-1,1)
18.09	4.9028	2.7	(0,0,0,2)
18.41	4.8190	6.4	(2,-1,-1,0)
21.01	4.2275	2.9	(1,0,-1,2)
23.16	3.8401	7.2	(2,0,-2,1)
25.92	3.4368	1.1	(2,-1,-1,2)
28.29	3.1548	11.4	(3,-1,-2,0)
29.35	3.0435	14.6	(1,0,-1,3)
29.75	3.0032	1.4	(3,-1,-2,1)
32.17	2.7823	5.8	(3,0,-3,0)
33.48	2.6766	59.5	(3,0,-3,1)
33.79	2.6530	100.0	(3,-1,-2,2)
34.87	2.5733	38.3	(2,0,-2,3)
36.66	2.4514	13.0	(0,0,0,4)
37.16	2.4198	3.2	(3,0,-3,2)
37.32	2.4095	14.5	(4,-2,-2,0)
38.27	2.3521	3.8	(1,0,-1,4)
39.71	2.2699	1.7	(3,-1,-2,3)
40.02	2.2531	4.7	(4,-1,-3,1)
41.32	2.1850	3.5	(2,-1,-1,4)
42.78	2.1137	3.6	(2,0,-2,4)
47.35	1.9200	2.3	(0,4,-4,2)
47.35	1.9200	4.5	(4,0,-4,2)

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Energy Properties

Formation Energy/atom

-0.29603

eV/atom

Energy/atom

-22.08827

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.0883

eV/atom

Volume/atom

28.17

Å³

c/a Ratio

1.0174

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.6618

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.004640

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.643

Element Family

4d-TM

Solute Fraction

0.357

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9911

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2403

J/mol·K

Ω Parameter

0.5887

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.029%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3011

smaller = more stable mixing

VEC

6.071

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.674

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7150

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoaz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296201

Reference Citation

The crystal structure and related material properties of YbY9Cd3Ru were obtained from the Materials Project database (MP-ID: mp-3296201, 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_YbY9Cd3Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.63805811
_cell_length_b   9.63805820
_cell_length_c   9.80563866
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999970
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbY9Cd3Ru
_chemical_formula_sum   'Yb2 Y18 Cd6 Ru2'
_cell_volume   788.83396806
_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
  Yb  Yb0  1  0.00000000  0.00000000  0.50000000  1.0
  Yb  Yb1  1  0.00000000  0.00000000  0.00000000  1.0
  Y  Y2  1  0.20949350  0.79050650  0.43757667  1.0
  Y  Y3  1  0.20949350  0.41898900  0.43757667  1.0
  Y  Y4  1  0.58101100  0.79050650  0.43757667  1.0
  Y  Y5  1  0.79050650  0.20949350  0.56242333  1.0
  Y  Y6  1  0.79050650  0.58101100  0.56242333  1.0
  Y  Y7  1  0.41898900  0.20949350  0.56242333  1.0
  Y  Y8  1  0.79050650  0.20949350  0.93757667  1.0
  Y  Y9  1  0.79050650  0.58101100  0.93757667  1.0
  Y  Y10  1  0.41898900  0.20949350  0.93757667  1.0
  Y  Y11  1  0.20949350  0.79050650  0.06242333  1.0
  Y  Y12  1  0.20949350  0.41898900  0.06242333  1.0
  Y  Y13  1  0.58101100  0.79050650  0.06242333  1.0
  Y  Y14  1  0.54211183  0.45788817  0.25000000  1.0
  Y  Y15  1  0.54211183  0.08422365  0.25000000  1.0
  Y  Y16  1  0.91577635  0.45788817  0.25000000  1.0
  Y  Y17  1  0.45788817  0.54211183  0.75000000  1.0
  Y  Y18  1  0.45788817  0.91577635  0.75000000  1.0
  Y  Y19  1  0.08422365  0.54211183  0.75000000  1.0
  Cd  Cd20  1  0.88497226  0.11502774  0.25000000  1.0
  Cd  Cd21  1  0.88497226  0.76994552  0.25000000  1.0
  Cd  Cd22  1  0.23005448  0.11502774  0.25000000  1.0
  Cd  Cd23  1  0.11502774  0.88497226  0.75000000  1.0
  Cd  Cd24  1  0.11502774  0.23005448  0.75000000  1.0
  Cd  Cd25  1  0.76994552  0.88497226  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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