Sc6Co17P12Ru

High-Entropy Materials HEA

MP-ID: mp-3294402 · Space group: Pmm2 (#25)

Materials Project API

Basic Information

Formula

Sc6Co17P12Ru

MP-ID

mp-3294402

Elements

Sites

Density

6.6164

g/cm³

Volume

437.79

Å³

Cell a

3.5859

Cell b

10.2903

Cell c

11.8643

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmm2

Point Group

mm2

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
7.45	11.8643	13.1	(0,0,1)
8.59	10.2903	1.2	(0,1,0)
11.38	7.7737	17.6	(0,1,1)
14.93	5.9322	2.8	(0,0,2)
18.80	4.7204	7.1	(0,2,1)
22.48	3.9548	5.5	(0,0,3)
22.88	3.8869	5.4	(0,2,2)
25.96	3.4325	1.2	(1,0,1)
26.32	3.3861	2.1	(1,1,0)
29.10	3.0688	1.0	(1,0,2)
30.09	2.9694	4.6	(0,3,2)
30.13	2.9661	1.8	(0,0,4)
33.74	2.6565	2.6	(1,0,3)
34.02	2.6356	3.7	(1,2,2)
34.62	2.5912	1.9	(0,3,3)
34.88	2.5726	1.6	(0,4,0)
37.05	2.4263	1.9	(1,3,1)
37.92	2.3729	1.5	(0,0,5)
38.13	2.3604	2.7	(1,2,3)
38.13	2.3602	1.7	(0,4,2)
38.95	2.3122	2.8	(0,1,5)
39.40	2.2871	100.0	(1,3,2)
39.43	2.2855	38.9	(1,0,4)
40.19	2.2436	4.6	(0,3,4)

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Energy Properties

Formation Energy/atom

-0.90485

eV/atom

Energy/atom

-12.76103

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.7610

eV/atom

Volume/atom

12.16

Å³

c/a Ratio

3.3087

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.4419

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.007860

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.472

Element Family

3d-TM

Solute Fraction

0.528

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1187

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3007

J/mol·K

Ω Parameter

0.5291

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.779%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2816

smaller = more stable mixing

VEC

6.639

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.125

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8070

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflju

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294402

Reference Citation

The crystal structure and related material properties of Sc6Co17P12Ru were obtained from the Materials Project database (MP-ID: mp-3294402, 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_Sc6Co17P12Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.58584761
_cell_length_b   10.29026808
_cell_length_c   11.86433947
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc6Co17P12Ru
_chemical_formula_sum   'Sc6 Co17 P12 Ru1'
_cell_volume   437.78621548
_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  0.00000000  0.50000000  0.52807216  1.0
  Sc  Sc1  1  0.50000000  0.00000000  0.47553244  1.0
  Sc  Sc2  1  0.50000000  0.81971404  0.20745215  1.0
  Sc  Sc3  1  0.50000000  0.18028596  0.20745215  1.0
  Sc  Sc4  1  0.00000000  0.68116551  0.79275535  1.0
  Sc  Sc5  1  0.00000000  0.31883449  0.79275535  1.0
  Co  Co6  1  0.00000000  0.00000000  0.84044641  1.0
  Co  Co7  1  0.50000000  0.50000000  0.70229095  1.0
  Co  Co8  1  0.00000000  0.00000000  0.29739911  1.0
  Co  Co9  1  0.00000000  0.50000000  0.98796429  1.0
  Co  Co10  1  0.50000000  0.00000000  0.01325939  1.0
  Co  Co11  1  0.50000000  0.33212508  0.99070317  1.0
  Co  Co12  1  0.50000000  0.66787492  0.99070317  1.0
  Co  Co13  1  0.00000000  0.16692159  0.00642497  1.0
  Co  Co14  1  0.00000000  0.83307841  0.00642497  1.0
  Co  Co15  1  0.50000000  0.29840100  0.43087336  1.0
  Co  Co16  1  0.50000000  0.70159900  0.43087336  1.0
  Co  Co17  1  0.00000000  0.20262372  0.56690211  1.0
  Co  Co18  1  0.00000000  0.79737628  0.56690211  1.0
  Co  Co19  1  0.50000000  0.87705169  0.70734742  1.0
  Co  Co20  1  0.50000000  0.12294831  0.70734742  1.0
  Co  Co21  1  0.00000000  0.62311847  0.29310603  1.0
  Co  Co22  1  0.00000000  0.37688153  0.29310603  1.0
  P  P23  1  0.50000000  0.50000000  0.87875737  1.0
  P  P24  1  0.00000000  0.00000000  0.12061554  1.0
  P  P25  1  0.50000000  0.50000000  0.35655602  1.0
  P  P26  1  0.00000000  0.00000000  0.65003783  1.0
  P  P27  1  0.50000000  0.31416165  0.61770984  1.0
  P  P28  1  0.50000000  0.68583835  0.61770984  1.0
  P  P29  1  0.00000000  0.18418990  0.38240704  1.0
  P  P30  1  0.00000000  0.81581010  0.38240704  1.0
  P  P31  1  0.50000000  0.84561528  0.88927912  1.0
  P  P32  1  0.50000000  0.15438472  0.88927912  1.0
  P  P33  1  0.00000000  0.65850547  0.10898628  1.0
  P  P34  1  0.00000000  0.34149453  0.10898628  1.0
  Ru  Ru35  1  0.50000000  0.50000000  0.16117685  1.0

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