YbY19(Hg3Ru)2

High-Entropy Materials HEA

MP-ID: mp-3292789 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

YbY19(Hg3Ru)2

MP-ID

mp-3292789

Elements

Sites

Density

7.0124

g/cm³

Volume

773.85

Å³

Cell a

9.6211

Cell b

9.6211

Cell c

9.6534

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

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
10.62	8.3321	35.3	(1,0,-1,0)
14.04	6.3075	2.0	(1,0,-1,1)
18.38	4.8267	15.8	(0,0,0,2)
18.44	4.8105	1.4	(2,-1,-1,0)
21.27	4.1765	1.6	(1,0,-1,2)
21.33	4.1660	2.0	(2,0,-2,0)
23.25	3.8250	18.9	(2,0,-2,1)
23.25	3.8250	9.4	(0,2,-2,1)
28.34	3.1492	2.2	(3,-1,-2,0)
29.76	3.0017	15.3	(1,0,-1,3)
29.84	2.9939	1.4	(3,-1,-2,1)
32.23	2.7774	12.1	(3,0,-3,0)
33.58	2.6691	87.2	(3,0,-3,1)
33.99	2.6375	100.0	(3,-1,-2,2)
35.24	2.5466	54.5	(2,0,-2,3)
37.26	2.4133	17.2	(0,0,0,4)
37.36	2.4073	5.8	(3,0,-3,2)
37.39	2.4053	5.0	(4,-2,-2,0)
37.39	2.4053	10.0	(2,2,-4,0)
38.85	2.3181	6.2	(1,0,-1,4)
40.12	2.2474	9.7	(4,-1,-3,1)
41.88	2.1571	1.2	(2,-1,-1,4)
43.02	2.1025	6.0	(3,0,-3,3)
47.46	1.9156	3.2	(3,-1,-2,4)

Get direct link

Energy Properties

Formation Energy/atom

-0.39525

eV/atom

Energy/atom

-27.87896

eV/atom

Energy above Hull

0.0006

eV/atom

Uncorrected Energy

-27.8790

eV/atom

Volume/atom

27.64

Å³

c/a Ratio

1.0034

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.4374

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.004440

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.679

Element Family

4d-TM

Solute Fraction

0.321

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9007

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4887

J/mol·K

Ω Parameter

0.4388

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.069%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3811

smaller = more stable mixing

VEC

5.679

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.537

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6497

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfizt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292789

Reference Citation

The crystal structure and related material properties of YbY19(Hg3Ru)2 were obtained from the Materials Project database (MP-ID: mp-3292789, 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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_YbY19(Hg3Ru)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.62105614
_cell_length_b   9.62105563
_cell_length_c   9.65335849
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000174
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbY19(Hg3Ru)2
_chemical_formula_sum   'Yb1 Y19 Hg6 Ru2'
_cell_volume   773.84598417
_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
  Yb  Yb0  1  0.00000000  0.00000000  0.50000000  1.0
  Y  Y1  1  0.00000000  0.00000000  0.00000000  1.0
  Y  Y2  1  0.20894719  0.79105281  0.43808217  1.0
  Y  Y3  1  0.20894719  0.41789438  0.43808217  1.0
  Y  Y4  1  0.58210562  0.79105281  0.43808217  1.0
  Y  Y5  1  0.79105281  0.20894719  0.56191783  1.0
  Y  Y6  1  0.79105281  0.58210562  0.56191783  1.0
  Y  Y7  1  0.41789438  0.20894719  0.56191783  1.0
  Y  Y8  1  0.79052760  0.20947240  0.93884721  1.0
  Y  Y9  1  0.79052760  0.58105320  0.93884721  1.0
  Y  Y10  1  0.41894680  0.20947240  0.93884721  1.0
  Y  Y11  1  0.20947240  0.79052760  0.06115279  1.0
  Y  Y12  1  0.20947240  0.41894680  0.06115279  1.0
  Y  Y13  1  0.58105320  0.79052760  0.06115279  1.0
  Y  Y14  1  0.54176712  0.45823288  0.25112972  1.0
  Y  Y15  1  0.54176712  0.08353323  0.25112972  1.0
  Y  Y16  1  0.91646677  0.45823288  0.25112972  1.0
  Y  Y17  1  0.45823288  0.54176712  0.74887028  1.0
  Y  Y18  1  0.45823288  0.91646677  0.74887028  1.0
  Y  Y19  1  0.08353323  0.54176712  0.74887028  1.0
  Hg  Hg20  1  0.88066543  0.11933457  0.25064677  1.0
  Hg  Hg21  1  0.88066543  0.76133187  0.25064677  1.0
  Hg  Hg22  1  0.23866813  0.11933457  0.25064677  1.0
  Hg  Hg23  1  0.11933457  0.88066543  0.74935323  1.0
  Hg  Hg24  1  0.11933457  0.23866813  0.74935323  1.0
  Hg  Hg25  1  0.76133187  0.88066543  0.74935323  1.0
  Ru  Ru26  1  0.33333300  0.66666700  0.25023013  1.0
  Ru  Ru27  1  0.66666700  0.33333300  0.74976987  1.0

Get direct link