Sc(FeSn)6

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1103938 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

Sc(FeSn)6

MP-ID

mp-1103938

Elements

Sites

Density

8.1097

g/cm³

Volume

223.66

Å³

Cell a

5.3675

Cell b

5.3674

Cell c

8.9642

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

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
9.87	8.9642	15.4	(0,0,0,1)
19.09	4.6484	5.2	(1,0,-1,0)
19.09	4.6484	5.2	(0,1,-1,0)
19.09	4.6483	5.2	(1,-1,0,0)
19.81	4.4821	1.4	(0,0,0,2)
21.53	4.1266	7.9	(1,0,-1,1)
21.53	4.1266	7.9	(0,1,-1,1)
21.53	4.1265	7.9	(1,-1,0,1)
27.65	3.2265	30.4	(1,0,-1,2)
27.65	3.2265	30.4	(0,1,-1,2)
27.65	3.2265	30.4	(1,-1,0,2)
29.90	2.9881	22.0	(0,0,0,3)
33.39	2.6837	100.0	(1,1,-2,0)
33.39	2.6837	100.0	(2,-1,-1,0)
33.39	2.6837	100.0	(1,-2,1,0)
34.90	2.5710	2.5	(1,1,-2,1)
34.90	2.5710	2.5	(2,-1,-1,1)
34.90	2.5710	2.5	(1,-2,1,1)
35.72	2.5135	33.9	(1,0,-1,3)
35.72	2.5135	33.9	(0,1,-1,3)
35.72	2.5135	33.9	(1,-1,0,3)
38.74	2.3242	24.5	(2,0,-2,0)
38.74	2.3242	24.5	(0,2,-2,0)
38.74	2.3242	24.5	(2,-2,0,0)

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Energy Properties

Formation Energy/atom

-0.09880

eV/atom

Energy/atom

-6.34572

eV/atom

Energy above Hull

0.0110

eV/atom

Uncorrected Energy

-19.0037

eV/atom

Volume/atom

17.20

Å³

c/a Ratio

1.6701

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.3944

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.064360

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.462

Element Family

3d-TM

Solute Fraction

0.538

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9110

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5742

J/mol·K

Ω Parameter

3.3010

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.653%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1556

smaller = more stable mixing

VEC

5.769

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.773

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8292

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmyzr aaadrlal aaaeklcb aaaetzhd aaafwzfr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1103938

Reference Citation

The crystal structure and related material properties of Sc(FeSn)6 were obtained from the Materials Project database (MP-ID: mp-1103938, 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_Sc(FeSn)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36746028
_cell_length_b   5.36743882
_cell_length_c   8.96419742
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99951985
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc(FeSn)6
_chemical_formula_sum   'Sc1 Fe6 Sn6'
_cell_volume   223.65575975
_cell_formula_units_Z   1
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  0.99999222  0.00000048  0.00000000  1.0
  Fe  Fe1  1  0.49997463  0.00000050  0.24677481  1.0
  Fe  Fe2  1  0.49998351  0.50000082  0.24677420  1.0
  Fe  Fe3  1  0.99998339  0.49999895  0.24677230  1.0
  Fe  Fe4  1  0.49997463  0.00000050  0.75322519  1.0
  Fe  Fe5  1  0.49998351  0.50000082  0.75322580  1.0
  Fe  Fe6  1  0.99998339  0.49999895  0.75322770  1.0
  Sn  Sn7  1  0.33332627  0.66666560  0.00000000  1.0
  Sn  Sn8  1  0.66665461  0.33333474  0.00000000  1.0
  Sn  Sn9  1  0.33332247  0.66666170  0.50000000  1.0
  Sn  Sn10  1  0.66665938  0.33333810  0.50000000  1.0
  Sn  Sn11  1  0.99998150  0.99999942  0.33223396  1.0
  Sn  Sn12  1  0.99998150  0.99999942  0.66776604  1.0

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