Sc2Zn4Ru

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292987 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

Sc2Zn4Ru

MP-ID

mp-3292987

Elements

Sites

Density

6.6783

g/cm³

Volume

225.09

Å³

Cell a

6.7494

Cell b

6.7494

Cell c

4.9410

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
17.95	4.9410	24.4	(0,0,1)
18.59	4.7725	22.2	(1,1,0)
22.30	3.9869	21.0	(1,0,1)
25.96	3.4327	13.0	(1,1,1)
32.12	2.7867	2.2	(2,0,1)
34.83	2.5758	60.2	(2,1,1)
36.37	2.4705	13.8	(0,0,2)
37.70	2.3863	100.0	(2,2,0)
38.82	2.3200	1.3	(1,0,2)
41.14	2.1940	66.9	(1,1,2)
42.05	2.1488	7.6	(2,2,1)
42.35	2.1343	46.0	(3,1,0)
44.24	2.0475	93.1	(3,0,1)
45.50	1.9934	90.1	(2,0,2)
46.34	1.9594	9.8	(3,1,1)
52.26	1.7505	26.1	(3,2,1)
53.38	1.7164	1.2	(2,2,2)
54.37	1.6874	12.6	(4,0,0)
55.22	1.6634	2.3	(3,0,2)
57.02	1.6151	9.5	(3,1,2)
57.61	1.6001	1.3	(1,0,3)
57.74	1.5968	1.9	(4,0,1)
57.97	1.5909	3.6	(3,3,0)
59.36	1.5569	2.3	(1,1,3)

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Energy Properties

Formation Energy/atom

-0.42945

eV/atom

Energy/atom

-12.41001

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.4100

eV/atom

Volume/atom

16.08

Å³

c/a Ratio

0.7321

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.4109

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.908%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2593

smaller = more stable mixing

VEC

8.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.876

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.727

Family

Zn-based Alloy

Matrix Element

Zn · 0.571

Related Tasks

Related computation task IDs (1)

aaahfjhj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292987

Reference Citation

The crystal structure and related material properties of Sc2Zn4Ru were obtained from the Materials Project database (MP-ID: mp-3292987, 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_Sc2Zn4Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.74938689
_cell_length_b   6.74938689
_cell_length_c   4.94103604
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2Zn4Ru
_chemical_formula_sum   'Sc4 Zn8 Ru2'
_cell_volume   225.08505947
_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
  Sc  Sc0  1  0.00000000  0.50000000  0.75334638  1.0
  Sc  Sc1  1  0.00000000  0.00000000  0.00000000  1.0
  Sc  Sc2  1  0.50000000  0.00000000  0.24665362  1.0
  Sc  Sc3  1  0.50000000  0.50000000  0.00000000  1.0
  Zn  Zn4  1  0.19081030  0.69081030  0.27136886  1.0
  Zn  Zn5  1  0.80918970  0.69081030  0.27136886  1.0
  Zn  Zn6  1  0.80918970  0.30918970  0.27136886  1.0
  Zn  Zn7  1  0.30918970  0.19081030  0.72863114  1.0
  Zn  Zn8  1  0.19081030  0.30918970  0.27136886  1.0
  Zn  Zn9  1  0.69081030  0.19081030  0.72863114  1.0
  Zn  Zn10  1  0.69081030  0.80918970  0.72863114  1.0
  Zn  Zn11  1  0.30918970  0.80918970  0.72863114  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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