ScRe2Si3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-669400 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

ScRe2Si3

MP-ID

mp-669400

Elements

Sites

Density

9.0482

g/cm³

Volume

368.24

Å³

Cell a

12.0956

Cell b

9.9850

Cell c

7.7631

α Angle

84.94

β Angle

55.32

γ Angle

39.74

Space Group

Fmm2

Point Group

mm2

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
9.18	9.6368	3.2	(1,1,0)
15.21	5.8240	30.6	(2,1,1)
18.41	4.8184	12.8	(2,2,0)
18.61	4.7691	44.6	(1,0,0)
22.10	4.0230	46.1	(3,2,1)
22.76	3.9073	50.6	(2,1,0)
25.41	3.5051	43.1	(1,-1,1)
26.07	3.4174	93.2	(3,1,2)
28.64	3.1169	10.0	(0,2,-1)
29.43	3.0348	58.1	(3,2,0)
30.39	2.9408	36.9	(4,3,1)
34.26	2.6171	20.3	(1,3,-1)
34.31	2.6137	1.6	(0,1,1)
35.48	2.5298	11.5	(2,-1,2)
35.59	2.5226	56.1	(1,2,1)
36.51	2.4611	2.8	(1,-1,0)
37.27	2.4128	2.9	(5,3,2)
37.43	2.4030	52.0	(4,3,0)
37.94	2.3716	49.2	(1,-2,2)
38.09	2.3623	1.1	(4,1,3)
39.38	2.2881	18.0	(5,4,1)
41.19	2.1918	51.8	(3,1,0)
41.44	2.1790	40.8	(2,4,-1)
41.53	2.1744	30.8	(5,2,3)

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Energy Properties

Formation Energy/atom

-0.50142

eV/atom

Energy/atom

-8.41886

eV/atom

Energy above Hull

0.0486

eV/atom

Uncorrected Energy

-8.4544

eV/atom

Volume/atom

15.34

Å³

c/a Ratio

0.6418

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.7977

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.531%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2012

smaller = more stable mixing

VEC

4.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.233

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.486

Family

Interstitial Alloy

Matrix Element

Si · 0.500

Related Tasks

Related computation task IDs (1)

aaaearwi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-669400

Reference Citation

The crystal structure and related material properties of ScRe2Si3 were obtained from the Materials Project database (MP-ID: mp-669400, 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_ScRe2Si3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.09556598
_cell_length_b   9.98495861
_cell_length_c   7.76311899
_cell_angle_alpha   84.94396110
_cell_angle_beta   55.31505888
_cell_angle_gamma   39.74098002
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScRe2Si3
_chemical_formula_sum   'Sc4 Re8 Si12'
_cell_volume   368.23745219
_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  0.80058400  0.46738800  0.55036400  1.0
  Sc  Sc1  1  0.18166400  0.55036400  0.46738800  1.0
  Sc  Sc2  1  0.44963600  0.81833600  0.19941600  1.0
  Sc  Sc3  1  0.53261200  0.19941600  0.81833600  1.0
  Re  Re4  1  0.07388300  0.33077100  0.69987000  1.0
  Re  Re5  1  0.89547600  0.69987000  0.33077100  1.0
  Re  Re6  1  0.30013000  0.10452400  0.92611700  1.0
  Re  Re7  1  0.66922900  0.92611700  0.10452400  1.0
  Re  Re8  1  0.33397200  0.84032900  0.66602800  1.0
  Re  Re9  1  0.15967100  0.66602800  0.84032900  1.0
  Re  Re10  1  0.48368900  0.51631100  0.05308200  1.0
  Re  Re11  1  0.94691800  0.05308200  0.51631100  1.0
  Si  Si12  1  0.92514900  0.22384100  0.78805700  1.0
  Si  Si13  1  0.06295300  0.78805700  0.22384100  1.0
  Si  Si14  1  0.21194300  0.93704700  0.07485100  1.0
  Si  Si15  1  0.77615900  0.07485100  0.93704700  1.0
  Si  Si16  1  0.73674400  0.76325600  0.76325600  1.0
  Si  Si17  1  0.23674400  0.26325600  0.26325600  1.0
  Si  Si18  1  0.62682000  0.13206100  0.37318000  1.0
  Si  Si19  1  0.86793900  0.37318000  0.13206100  1.0
  Si  Si20  1  0.55557800  0.86586100  0.44442200  1.0
  Si  Si21  1  0.13413900  0.44442200  0.86586100  1.0
  Si  Si22  1  0.51673000  0.48327000  0.70346000  1.0
  Si  Si23  1  0.29654000  0.70346000  0.48327000  1.0

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