Sc2CoSi2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-9902 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Sc2CoSi2

MP-ID

mp-9902

Elements

Sites

Density

4.2489

g/cm³

Volume

160.25

Å³

Cell a

3.9424

Cell b

5.3057

Cell c

8.4920

α Angle

82.70

β Angle

76.58

γ Angle

68.19

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
10.72	8.2516	93.7	(0,0,1)
18.03	4.9209	42.0	(0,1,0)
20.59	4.3130	8.3	(0,1,1)
25.01	3.5603	2.4	(1,1,0)
29.54	3.0237	38.5	(1,1,-1)
32.55	2.7505	8.5	(0,0,3)
35.84	2.5058	46.0	(1,-1,0)
36.22	2.4800	60.1	(1,2,0)
36.35	2.4718	50.4	(1,0,-2)
36.35	2.4718	50.4	(1,1,3)
36.52	2.4605	16.9	(0,2,0)
36.70	2.4485	16.3	(0,1,3)
36.98	2.4308	35.6	(1,1,-2)
37.68	2.3876	16.2	(0,2,1)
38.20	2.3561	22.2	(0,1,-3)
38.76	2.3231	2.4	(1,-1,-1)
38.76	2.3231	2.4	(1,2,2)
39.84	2.2628	51.9	(1,2,-1)
39.84	2.2628	51.9	(1,-1,2)
41.89	2.1565	21.6	(0,2,2)
43.68	2.0725	31.3	(0,2,-2)
43.89	2.0629	49.0	(0,0,4)
44.45	2.0382	100.0	(1,-1,-2)
45.41	1.9973	3.0	(1,0,-3)

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Energy Properties

Formation Energy/atom

-0.80840

eV/atom

Energy/atom

-6.93820

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.5248

eV/atom

Volume/atom

16.02

Å³

c/a Ratio

2.1540

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0069

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

K_VRH

120.146

GPa

G_VRH

78.022

GPa

Young's Modulus E

192.415

GPa

Poisson Ratio ν

0.233

Pugh Ratio K/G

1.540

Vickers Hardness Est.

12.439

GPa

Ductility

Ductile

Anisotropy

0.076

Lame λ

68.131

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sc · 0.400

Element Family

3d-TM

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.3096

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.332%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2614

smaller = more stable mixing

VEC

4.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-49.694

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.468

Family

Sc-rich Multi-Component

Matrix Element

Sc · 0.400

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0760

Homogeneous Poisson ν

0.2330

Debye Temperature

560.5

Sound Velocity

4,748.1

m/s

Homogeneity

0.2330

Related Tasks

Related computation task IDs (5)

aaadneyc aaadtake aaaemkgd aaaeubio aaafcrzl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9902

Reference Citation

The crystal structure and related material properties of Sc2CoSi2 were obtained from the Materials Project database (MP-ID: mp-9902, 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_Sc2CoSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.94241568
_cell_length_b   5.30572877
_cell_length_c   8.49194846
_cell_angle_alpha   82.70268610
_cell_angle_beta   76.57769719
_cell_angle_gamma   68.19033654
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2CoSi2
_chemical_formula_sum   'Sc4 Co2 Si4'
_cell_volume   160.24705890
_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  0.68402196  0.73778569  0.89416939  1.0
  Sc  Sc1  1  0.49886827  0.67311787  0.32914459  1.0
  Sc  Sc2  1  0.31597804  0.26221431  0.10583061  1.0
  Sc  Sc3  1  0.50113173  0.32688213  0.67085541  1.0
  Co  Co4  1  0.22599830  0.92434991  0.62365449  1.0
  Co  Co5  1  0.77400170  0.07565009  0.37634551  1.0
  Si  Si6  1  0.01128832  0.85188798  0.12553637  1.0
  Si  Si7  1  0.85431155  0.72221217  0.56916472  1.0
  Si  Si8  1  0.98871168  0.14811202  0.87446363  1.0
  Si  Si9  1  0.14568845  0.27778783  0.43083528  1.0

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