ScCoSi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1024998 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

ScCoSi

MP-ID

mp-1024998

Elements

Sites

Density

4.6461

g/cm³

Volume

94.34

Å³

Cell a

7.5262

Cell b

7.5262

Cell c

3.5680

α Angle

90.00

β Angle

90.00

γ Angle

152.17

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
12.12	7.3054	43.2	(1,-1,0)
24.37	3.6527	1.5	(2,-2,0)
25.35	3.5131	5.9	(1,0,0)
30.78	2.9050	13.8	(2,-1,0)
35.16	2.5524	5.0	(2,-2,1)
35.87	2.5033	2.3	(1,0,1)
36.91	2.4352	16.4	(3,-3,0)
39.64	2.2736	7.7	(3,-2,0)
40.02	2.2527	100.0	(2,-1,1)
45.07	2.0113	12.8	(3,-3,1)
47.41	1.9174	6.5	(3,-2,1)
50.43	1.8096	14.9	(1,1,0)
51.21	1.7840	14.2	(0,0,2)
52.07	1.7565	2.1	(2,0,0)
52.83	1.7331	2.0	(1,-1,2)
56.61	1.6258	8.3	(4,-4,1)
57.11	1.6129	3.6	(4,-3,1)
57.98	1.5906	1.2	(1,0,2)
60.94	1.5202	3.4	(2,-1,2)
62.73	1.4812	5.1	(5,-4,0)
62.96	1.4762	1.7	(3,-1,1)
64.11	1.4525	5.8	(4,-2,0)
64.78	1.4391	5.6	(3,-3,2)
66.64	1.4035	2.9	(3,-2,2)

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Energy Properties

Formation Energy/atom

-0.07298

eV/atom

Energy/atom

-6.37005

eV/atom

Energy above Hull

0.7380

eV/atom

Uncorrected Energy

-6.3937

eV/atom

Volume/atom

15.72

Å³

c/a Ratio

0.4741

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.4616

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015490

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sc · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.3163

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.556%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2500

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-50.710

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.230

Family

Sc-rich Multi-Component

Matrix Element

Sc · 0.333

Related Tasks

Related computation task IDs (5)

aaadoooi aaaduqtz aaadyhup aaaeqkth aaafblaq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1024998

Reference Citation

The crystal structure and related material properties of ScCoSi were obtained from the Materials Project database (MP-ID: mp-1024998, 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_ScCoSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.52623411
_cell_length_b   7.52623411
_cell_length_c   3.56796600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   152.17469148
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCoSi
_chemical_formula_sum   'Sc2 Co2 Si2'
_cell_volume   94.33783572
_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  0.59535800  0.40464200  0.25000000  1.0
  Sc  Sc1  1  0.40464200  0.59535800  0.75000000  1.0
  Co  Co2  1  0.94984600  0.05015400  0.25000000  1.0
  Co  Co3  1  0.05015400  0.94984600  0.75000000  1.0
  Si  Si4  1  0.24581400  0.75418600  0.25000000  1.0
  Si  Si5  1  0.75418600  0.24581400  0.75000000  1.0

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