ZrSc2NbRu4

High-Entropy Materials HEA

MP-ID: mp-3292963 · Space group: Pmmn (#59)

Materials Project API

Basic Information

Formula

ZrSc2NbRu4

MP-ID

mp-3292963

Elements

Sites

Density

8.5526

g/cm³

Volume

263.40

Å³

Cell a

6.4222

Cell b

4.5268

Cell c

9.0602

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmmn

Point Group

mmm

Crystal System

Orthorhombic

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
24.04	3.7018	3.9	(1,0,-2)
24.04	3.7018	3.9	(1,0,2)
24.05	3.7001	7.8	(1,1,0)
27.78	3.2111	4.9	(2,0,0)
27.86	3.2021	9.7	(0,1,2)
39.75	2.2674	100.0	(2,1,-2)
39.75	2.2674	100.0	(2,1,2)
39.80	2.2651	49.6	(0,0,4)
39.83	2.2634	49.9	(0,2,0)
46.95	1.9353	1.3	(3,1,0)
47.04	1.9318	1.3	(1,1,-4)
47.04	1.9318	1.3	(1,1,4)
47.06	1.9311	1.3	(1,2,-2)
47.06	1.9311	1.3	(1,2,2)
49.23	1.8509	1.0	(2,0,-4)
49.23	1.8509	1.0	(2,0,4)
49.25	1.8500	2.1	(2,2,0)
57.39	1.6056	16.5	(4,0,0)
57.57	1.6011	32.5	(0,2,4)
72.11	1.3099	8.0	(4,0,-4)
72.11	1.3099	8.0	(4,0,4)
72.13	1.3096	16.2	(4,2,0)
72.22	1.3082	15.9	(2,1,-6)
72.22	1.3082	15.9	(2,1,6)

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Energy Properties

Formation Energy/atom

-0.65147

eV/atom

Energy/atom

-22.14885

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.1489

eV/atom

Volume/atom

16.46

Å³

c/a Ratio

1.4108

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

Ru · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2130

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0849

J/mol·K

Ω Parameter

0.5084

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.690%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4012

smaller = more stable mixing

VEC

5.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-46.945

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8750

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjgl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292963

Reference Citation

The crystal structure and related material properties of ZrSc2NbRu4 were obtained from the Materials Project database (MP-ID: mp-3292963, 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_ZrSc2NbRu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42223826
_cell_length_b   4.52683542
_cell_length_c   9.06019593
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00035446
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSc2NbRu4
_chemical_formula_sum   'Zr2 Sc4 Nb2 Ru8'
_cell_volume   263.40178191
_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
  Zr  Zr0  1  0.25001380  0.25000100  0.12480614  1.0
  Zr  Zr1  1  0.75001629  0.75000000  0.37519092  1.0
  Sc  Sc2  1  0.75001472  0.25000100  0.12396255  1.0
  Sc  Sc3  1  0.25002330  0.75000000  0.37603418  1.0
  Sc  Sc4  1  0.74998855  0.25000100  0.62576256  1.0
  Sc  Sc5  1  0.24997448  0.75000000  0.87424012  1.0
  Nb  Nb6  1  0.24999312  0.25000100  0.62506467  1.0
  Nb  Nb7  1  0.74997492  0.75000000  0.87494292  1.0
  Ru  Ru8  1  0.50356211  0.75000000  0.11986106  1.0
  Ru  Ru9  1  0.99645900  0.75000000  0.11986733  1.0
  Ru  Ru10  1  0.49646631  0.25000100  0.38012999  1.0
  Ru  Ru11  1  0.00356854  0.25000100  0.38013532  1.0
  Ru  Ru12  1  0.00346154  0.75000000  0.62973864  1.0
  Ru  Ru13  1  0.49652068  0.75000000  0.62974186  1.0
  Ru  Ru14  1  0.99650949  0.25000100  0.87026297  1.0
  Ru  Ru15  1  0.50345313  0.25000100  0.87026178  1.0

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