YbScZn4Ru

High-Entropy Materials HEA

MP-ID: mp-3296939 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

YbScZn4Ru

MP-ID

mp-3296939

Elements

Sites

Density

8.2288

g/cm³

Volume

234.37

Å³

Cell a

6.8469

Cell b

6.8469

Cell c

4.9993

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

Packing Fraction

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
17.74	4.9993	9.0	(0,0,1)
18.32	4.8415	5.4	(1,1,0)
22.02	4.0376	12.5	(1,0,1)
25.61	3.4779	6.6	(1,1,1)
26.03	3.4235	9.0	(2,0,0)
34.34	2.6112	100.0	(2,1,1)
35.93	2.4996	16.2	(0,0,2)
37.14	2.4208	77.9	(2,2,0)
38.33	2.3481	1.2	(1,0,2)
40.62	2.2211	64.3	(1,1,2)
41.44	2.1788	2.7	(2,2,1)
41.72	2.1652	1.9	(3,1,0)
43.59	2.0762	74.9	(3,0,1)
44.90	2.0188	12.9	(2,0,2)
45.66	1.9869	4.8	(3,1,1)
52.63	1.7390	8.0	(2,2,2)
53.54	1.7117	14.8	(4,0,0)
56.21	1.6366	21.9	(3,1,2)
56.87	1.6192	1.3	(1,0,3)
57.07	1.6138	5.7	(3,3,0)
58.57	1.5760	8.9	(4,1,1)
60.47	1.5310	13.2	(4,2,0)
61.30	1.5121	1.5	(3,2,2)
61.93	1.4983	4.5	(2,0,3)

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Energy Properties

Formation Energy/atom

-0.47912

eV/atom

Energy/atom

-16.04981

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.0498

eV/atom

Volume/atom

16.74

Å³

c/a Ratio

0.7302

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 0.571

Element Family

3d-TM

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1537

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5922

J/mol·K

Ω Parameter

0.8728

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.100%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3110

smaller = more stable mixing

VEC

10.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.013

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfpdj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296939

Reference Citation

The crystal structure and related material properties of YbScZn4Ru were obtained from the Materials Project database (MP-ID: mp-3296939, 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_YbScZn4Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.84693663
_cell_length_b   6.84693663
_cell_length_c   4.99925870
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbScZn4Ru
_chemical_formula_sum   'Yb2 Sc2 Zn8 Ru2'
_cell_volume   234.36795364
_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  0.50000000  0.75747616  1.0
  Yb  Yb1  1  0.50000000  0.00000000  0.24252384  1.0
  Sc  Sc2  1  0.00000000  0.00000000  0.00000000  1.0
  Sc  Sc3  1  0.50000000  0.50000000  0.00000000  1.0
  Zn  Zn4  1  0.19313625  0.69313625  0.27310064  1.0
  Zn  Zn5  1  0.80686375  0.69313625  0.27310064  1.0
  Zn  Zn6  1  0.80686375  0.30686375  0.27310064  1.0
  Zn  Zn7  1  0.30686375  0.19313625  0.72689936  1.0
  Zn  Zn8  1  0.19313625  0.30686375  0.27310064  1.0
  Zn  Zn9  1  0.69313625  0.19313625  0.72689936  1.0
  Zn  Zn10  1  0.69313625  0.80686375  0.72689936  1.0
  Zn  Zn11  1  0.30686375  0.80686375  0.72689936  1.0
  Ru  Ru12  1  0.50000000  0.50000000  0.50000000  1.0
  Ru  Ru13  1  0.00000000  0.00000000  0.50000000  1.0

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