Sc22CoRu7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292682 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Sc22CoRu7

MP-ID

mp-3292682

Elements

Sites

Density

4.9323

g/cm³

Volume

591.00

Å³

Cell a

9.4196

Cell b

9.4196

Cell c

9.4196

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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
23.13	3.8456	37.3	(2,0,0)
26.77	3.3303	9.2	(2,2,0)
32.94	2.7192	5.1	(3,1,0)
32.94	2.7192	1.0	(1,0,3)
35.00	2.5637	7.5	(3,0,0)
35.00	2.5637	20.2	(3,3,1)
38.22	2.3549	100.0	(2,0,-2)
40.64	2.2202	3.4	(3,0,-1)
42.94	2.1063	1.1	(3,2,-1)
45.15	2.0083	26.7	(4,2,0)
45.15	2.0083	5.3	(2,0,4)
47.27	1.9228	1.5	(4,0,0)
47.27	1.9228	1.5	(4,4,4)
52.78	1.7343	1.9	(4,-1,0)
52.78	1.7343	3.3	(4,2,-1)
55.16	1.6652	11.5	(4,4,0)
58.82	1.5699	2.9	(3,-3,0)
58.82	1.5699	1.4	(5,2,5)
60.16	1.5382	3.4	(4,1,-2)
60.16	1.5382	1.0	(2,-1,-4)
60.60	1.5281	2.9	(4,-2,0)
60.60	1.5281	7.6	(4,0,-2)
62.34	1.4894	4.7	(4,2,-2)
62.34	1.4894	1.6	(2,-2,-4)

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Energy Properties

Formation Energy/atom

-0.38176

eV/atom

Energy/atom

-15.11418

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.1142

eV/atom

Volume/atom

19.70

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0054

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

Sc · 0.733

Element Family

3d-TM

Solute Fraction

0.267

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.6804

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.6567

J/mol·K

Ω Parameter

0.3148

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.410%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3580

smaller = more stable mixing

VEC

4.367

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-35.892

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6193

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.688

Family

Sc-rich Multi-Component

Matrix Element

Sc · 0.733

Related Tasks

Related computation task IDs (1)

aaahfivq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292682

Reference Citation

The crystal structure and related material properties of Sc22CoRu7 were obtained from the Materials Project database (MP-ID: mp-3292682, 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_Sc22CoRu7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.41963785
_cell_length_b   9.41963812
_cell_length_c   9.41963680
_cell_angle_alpha   60.00000117
_cell_angle_beta   60.00000022
_cell_angle_gamma   60.00000310
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc22CoRu7
_chemical_formula_sum   'Sc22 Co1 Ru7'
_cell_volume   591.00016090
_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
  Sc  Sc0  1  0.84380319  0.84380319  0.84380319  1.0
  Sc  Sc1  1  0.53140958  0.15619681  0.15619681  1.0
  Sc  Sc2  1  0.15619681  0.15619681  0.53140958  1.0
  Sc  Sc3  1  0.15619681  0.53140958  0.15619681  1.0
  Sc  Sc4  1  0.84380319  0.84380319  0.46859042  1.0
  Sc  Sc5  1  0.84380319  0.46859042  0.84380319  1.0
  Sc  Sc6  1  0.46859042  0.84380319  0.84380319  1.0
  Sc  Sc7  1  0.15619681  0.15619681  0.15619681  1.0
  Sc  Sc8  1  0.19732580  0.80267420  0.19732580  1.0
  Sc  Sc9  1  0.19732580  0.80267420  0.80267420  1.0
  Sc  Sc10  1  0.80267420  0.19732580  0.19732580  1.0
  Sc  Sc11  1  0.80267420  0.80267420  0.19732580  1.0
  Sc  Sc12  1  0.19732580  0.19732580  0.80267420  1.0
  Sc  Sc13  1  0.80267420  0.19732580  0.80267420  1.0
  Sc  Sc14  1  0.38497535  0.38497535  0.38497535  1.0
  Sc  Sc15  1  0.15492706  0.61502465  0.61502465  1.0
  Sc  Sc16  1  0.61502465  0.15492706  0.61502465  1.0
  Sc  Sc17  1  0.61502465  0.61502465  0.15492706  1.0
  Sc  Sc18  1  0.38497535  0.84507294  0.38497535  1.0
  Sc  Sc19  1  0.38497535  0.38497535  0.84507294  1.0
  Sc  Sc20  1  0.84507294  0.38497535  0.38497535  1.0
  Sc  Sc21  1  0.61502465  0.61502465  0.61502465  1.0
  Co  Co22  1  0.50000000  0.50000000  0.50000000  1.0
  Ru  Ru23  1  0.50000000  0.50000000  0.00000000  1.0
  Ru  Ru24  1  0.00000000  0.00000000  0.50000000  1.0
  Ru  Ru25  1  0.50000000  0.00000000  0.50000000  1.0
  Ru  Ru26  1  0.00000000  0.50000000  0.50000000  1.0
  Ru  Ru27  1  0.50000000  0.00000000  0.00000000  1.0
  Ru  Ru28  1  0.00000000  0.50000000  0.00000000  1.0
  Ru  Ru29  1  0.00000000  0.00000000  0.00000000  1.0

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