Sc3Re2Si3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-671510 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Sc3Re2Si3

MP-ID

mp-671510

Elements

Sites

Density

7.0461

g/cm³

Volume

557.63

Å³

Cell a

10.1100

Cell b

10.1100

Cell c

13.7979

α Angle

52.99

β Angle

52.99

γ Angle

30.39

Space Group

Point Group

Crystal System

Monoclinic

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
12.90	6.8601	100.0	(1,1,2)
16.44	5.3922	5.7	(0,0,2)
17.72	5.0061	38.6	(1,0,0)
17.94	4.9438	17.7	(1,0,1)
17.95	4.9407	1.7	(1,1,-1)
18.29	4.8508	46.3	(2,2,2)
21.04	4.2225	3.0	(1,0,-1)
21.61	4.1126	6.7	(1,0,2)
21.80	4.0778	7.7	(2,1,1)
22.35	3.9785	4.3	(2,1,2)
23.33	3.8128	38.5	(2,2,0)
24.26	3.6687	19.0	(2,1,0)
25.50	3.4936	34.8	(1,1,-2)
25.73	3.4624	14.4	(2,1,3)
26.66	3.3433	15.3	(1,0,-2)
27.36	3.2601	27.5	(1,1,4)
27.42	3.2525	8.2	(1,0,3)
27.95	3.1921	3.2	(3,3,2)
29.17	3.0615	5.6	(3,2,3)
29.67	3.0110	31.0	(3,3,4)
30.14	2.9649	15.0	(3,2,1)
31.09	2.8766	4.5	(2,1,4)
32.14	2.7848	16.4	(3,2,4)
33.54	2.6722	21.5	(1,0,-3)

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Energy Properties

Formation Energy/atom

-0.51987

eV/atom

Energy/atom

-8.04107

eV/atom

Energy above Hull

0.1338

eV/atom

Uncorrected Energy

-8.0677

eV/atom

Volume/atom

17.43

Å³

c/a Ratio

1.3648

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0083

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 · 0.375

Element Family

3d-TM

Solute Fraction

0.625

Interstitial Fraction

0.375

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0822

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9974

J/mol·K

Ω Parameter

0.4971

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.053%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2614

smaller = more stable mixing

VEC

4.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-39.415

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9851

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.361

Family

Sc-rich Multi-Component

Matrix Element

Sc · 0.375

Related Tasks

Related computation task IDs (2)

aaacbqvm aaaededf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-671510

Reference Citation

The crystal structure and related material properties of Sc3Re2Si3 were obtained from the Materials Project database (MP-ID: mp-671510, 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_Sc3Re2Si3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.10995498
_cell_length_b   10.10995498
_cell_length_c   13.79794172
_cell_angle_alpha   52.98792092
_cell_angle_beta   52.98792092
_cell_angle_gamma   30.39024210
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3Re2Si3
_chemical_formula_sum   'Sc12 Re8 Si12'
_cell_volume   557.62908503
_cell_formula_units_Z   4
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  0.35628900  0.88756300  0.78983100  1.0
  Sc  Sc1  1  0.65086800  0.67893500  0.38732000  1.0
  Sc  Sc2  1  0.11243700  0.64371100  0.21016900  1.0
  Sc  Sc3  1  0.90446900  0.96151800  0.38679000  1.0
  Sc  Sc4  1  0.12524900  0.68995100  0.91956800  1.0
  Sc  Sc5  1  0.32106500  0.34913200  0.61268000  1.0
  Sc  Sc6  1  0.16202300  0.11862800  0.25929800  1.0
  Sc  Sc7  1  0.88354200  0.43694200  0.88932800  1.0
  Sc  Sc8  1  0.88137200  0.83797700  0.74070200  1.0
  Sc  Sc9  1  0.31004900  0.87475100  0.08043200  1.0
  Sc  Sc10  1  0.56305800  0.11645800  0.11067200  1.0
  Sc  Sc11  1  0.03848200  0.09553100  0.61321000  1.0
  Re  Re12  1  0.52336700  0.55530600  0.31828200  1.0
  Re  Re13  1  0.44469400  0.47663300  0.68171800  1.0
  Re  Re14  1  0.68566100  0.27495400  0.16390200  1.0
  Re  Re15  1  0.67020400  0.80853600  0.04523900  1.0
  Re  Re16  1  0.42218500  0.04974000  0.53384900  1.0
  Re  Re17  1  0.72504600  0.31433900  0.83609800  1.0
  Re  Re18  1  0.95026000  0.57781500  0.46615100  1.0
  Re  Re19  1  0.19146400  0.32979600  0.95476100  1.0
  Si  Si20  1  0.46677200  0.53322800  0.00000000  1.0
  Si  Si21  1  0.98485000  0.35993800  0.68088500  1.0
  Si  Si22  1  0.97070300  0.02929700  0.00000000  1.0
  Si  Si23  1  0.20889700  0.23154400  0.37053000  1.0
  Si  Si24  1  0.60904400  0.15181400  0.87864000  1.0
  Si  Si25  1  0.84818600  0.39095600  0.12136000  1.0
  Si  Si26  1  0.76845600  0.79110300  0.62947000  1.0
  Si  Si27  1  0.57678600  0.63307200  0.63284400  1.0
  Si  Si28  1  0.73425600  0.26574400  0.50000000  1.0
  Si  Si29  1  0.23707400  0.76292600  0.50000000  1.0
  Si  Si30  1  0.36692800  0.42321400  0.36715600  1.0
  Si  Si31  1  0.64006200  0.01515000  0.31911500  1.0

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