Sc2Fe3Si

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1102564 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Sc2Fe3Si

MP-ID

mp-1102564

Elements

Sites

Density

5.5543

g/cm³

Volume

170.73

Å³

Cell a

4.9882

Cell b

4.9882

Cell c

7.9203

α Angle

90.00

β Angle

90.00

γ Angle

119.97

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
22.45	3.9601	32.1	(0,0,0,2)
23.45	3.7935	9.9	(1,0,-1,1)
23.46	3.7920	5.0	(1,-1,0,1)
30.62	2.9196	5.9	(1,0,-1,2)
30.63	2.9190	3.0	(1,-1,0,2)
35.99	2.4954	4.6	(1,1,-2,0)
36.01	2.4941	9.1	(2,-1,-1,0)
40.02	2.2529	60.6	(1,0,-1,3)
40.03	2.2526	30.3	(1,-1,0,3)
41.81	2.1607	18.3	(2,0,-2,0)
41.83	2.1596	9.1	(2,-2,0,0)
42.83	2.1112	35.1	(1,1,-2,2)
42.85	2.1104	70.1	(2,-1,-1,2)
43.41	2.0845	100.0	(2,0,-2,1)
43.43	2.0836	49.9	(2,-2,0,1)
45.83	1.9801	26.9	(0,0,0,4)
47.96	1.8967	16.2	(2,0,-2,2)
47.98	1.8960	8.1	(2,-2,0,2)
50.72	1.8001	5.1	(1,0,-1,4)
50.72	1.7999	2.5	(1,-1,0,4)
54.91	1.6721	9.7	(2,0,-2,3)
54.93	1.6716	4.8	(2,-2,0,3)
61.39	1.5101	1.7	(2,1,-3,2)
61.42	1.5097	1.7	(3,-1,-2,2)

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Energy Properties

Formation Energy/atom

-0.49734

eV/atom

Energy/atom

-7.74740

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.7592

eV/atom

Volume/atom

14.23

Å³

c/a Ratio

1.5878

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.2940

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.042720

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.167

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

0.4995

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.414%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2311

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.155

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaaezmvd aaaezpjh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1102564

Reference Citation

The crystal structure and related material properties of Sc2Fe3Si were obtained from the Materials Project database (MP-ID: mp-1102564, 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_Sc2Fe3Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98824307
_cell_length_b   4.98824307
_cell_length_c   7.92026200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.96733129
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2Fe3Si
_chemical_formula_sum   'Sc4 Fe6 Si2'
_cell_volume   170.72938183
_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  0.66670200  0.33329800  0.06246200  1.0
  Sc  Sc1  1  0.33329800  0.66670200  0.93753800  1.0
  Sc  Sc2  1  0.33329800  0.66670200  0.56246200  1.0
  Sc  Sc3  1  0.66670200  0.33329800  0.43753800  1.0
  Fe  Fe4  1  0.82896500  0.65786000  0.75000000  1.0
  Fe  Fe5  1  0.82894200  0.17105800  0.75000000  1.0
  Fe  Fe6  1  0.34214000  0.17103500  0.75000000  1.0
  Fe  Fe7  1  0.17103500  0.34214000  0.25000000  1.0
  Fe  Fe8  1  0.17105800  0.82894200  0.25000000  1.0
  Fe  Fe9  1  0.65786000  0.82896500  0.25000000  1.0
  Si  Si10  1  0.00000000  0.00000000  0.50000000  1.0
  Si  Si11  1  0.00000000  0.00000000  0.00000000  1.0

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