Sc6FeSb2

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-11201 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Sc6FeSb2

MP-ID

mp-11201

Elements

Sites

Density

4.7082

g/cm³

Volume

200.72

Å³

Cell a

7.6609

Cell b

7.6608

Cell c

3.9491

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

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
13.35	6.6345	5.1	(1,-1,0,0)
13.35	6.6345	5.1	(1,0,-1,0)
13.35	6.6345	5.1	(0,1,-1,0)
22.51	3.9491	55.6	(0,0,0,1)
23.22	3.8305	64.7	(2,-1,-1,0)
23.22	3.8304	64.7	(1,-2,1,0)
23.22	3.8304	64.7	(1,1,-2,0)
26.26	3.3935	23.8	(1,-1,0,1)
26.26	3.3935	23.8	(1,0,-1,1)
26.26	3.3935	23.8	(0,1,-1,1)
26.88	3.3173	1.8	(2,-2,0,0)
26.88	3.3173	1.8	(2,0,-2,0)
26.88	3.3172	1.8	(0,2,-2,0)
32.57	2.7495	100.0	(2,-1,-1,1)
32.57	2.7495	100.0	(1,-2,1,1)
32.57	2.7495	100.0	(1,1,-2,1)
35.34	2.5401	86.4	(2,-2,0,1)
35.34	2.5400	86.4	(2,0,-2,1)
35.34	2.5400	86.4	(0,2,-2,1)
35.81	2.5076	18.6	(3,-2,-1,0)
35.81	2.5076	18.7	(3,-1,-2,0)
35.81	2.5076	18.6	(2,-3,1,0)
35.81	2.5076	18.6	(1,-3,2,0)
35.81	2.5076	18.6	(2,1,-3,0)

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Energy Properties

Formation Energy/atom

-0.62344

eV/atom

Energy/atom

-6.70376

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.5075

eV/atom

Volume/atom

22.30

Å³

c/a Ratio

0.5155

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.7728

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.003850

μB/Å³

Elastic Properties

K_VRH

71.045

GPa

G_VRH

45.625

GPa

Young's Modulus E

112.741

GPa

Poisson Ratio ν

0.236

Pugh Ratio K/G

1.557

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

0.215

Lame λ

40.628

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sc · 0.667

Element Family

3d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

0.4347

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.881%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2968

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.153

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadncuw aaadszsq aaaemeri aaaeuaur aaafcsbe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-11201

Reference Citation

The crystal structure and related material properties of Sc6FeSb2 were obtained from the Materials Project database (MP-ID: mp-11201, 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_Sc6FeSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.66090377
_cell_length_b   7.66084432
_cell_length_c   3.94913743
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00058794
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc6FeSb2
_chemical_formula_sum   'Sc6 Fe1 Sb2'
_cell_volume   200.71829084
_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  0.60863215  -0.00000117  0.50000000  1.0
  Sc  Sc1  1  0.39134232  0.39134427  0.50000000  1.0
  Sc  Sc2  1  0.99999719  0.60864173  0.50000000  1.0
  Sc  Sc3  1  0.23580560  -0.00000131  0.00000000  1.0
  Sc  Sc4  1  0.76419454  0.76419199  0.00000000  1.0
  Sc  Sc5  1  0.00000077  0.23580982  0.00000000  1.0
  Fe  Fe6  1  0.00001575  0.00000949  0.50000000  1.0
  Sb  Sb7  1  0.33333848  0.66667847  0.00000000  1.0
  Sb  Sb8  1  0.66667321  0.33332771  0.00000000  1.0

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