Lu(FeSn)6

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1104975 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

Lu(FeSn)6

MP-ID

mp-1104975

Elements

Sites

Density

8.9510

g/cm³

Volume

226.75

Å³

Cell a

5.4125

Cell b

5.4125

Cell c

8.9378

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
9.90	8.9378	3.2	(0,0,0,1)
18.93	4.6873	1.6	(1,0,-1,0)
19.87	4.4689	6.1	(0,0,0,2)
21.41	4.1511	1.9	(1,0,-1,1)
27.58	3.2345	2.0	(1,0,-1,2)
29.99	2.9793	10.1	(0,0,0,3)
33.10	2.7062	100.0	(2,-1,-1,0)
35.71	2.5144	48.7	(1,0,-1,3)
38.41	2.3437	20.1	(2,0,-2,0)
38.41	2.3437	10.0	(2,-2,0,0)
38.91	2.3149	92.9	(2,-1,-1,2)
40.37	2.2345	24.1	(0,0,0,4)
43.61	2.0756	28.9	(2,0,-2,2)
43.61	2.0756	14.5	(2,-2,0,2)
44.94	2.0170	14.8	(1,0,-1,4)
45.27	2.0032	8.4	(1,1,-2,3)
45.27	2.0032	16.9	(2,-1,-1,3)
49.48	1.8420	10.4	(2,0,-2,3)
49.48	1.8420	5.2	(2,-2,0,3)
53.16	1.7230	4.9	(1,1,-2,4)
53.16	1.7230	9.8	(2,-1,-1,4)
59.13	1.5624	13.4	(3,0,-3,0)
59.13	1.5624	6.7	(3,-3,0,0)
60.83	1.5228	14.2	(3,-1,-2,3)

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Energy Properties

Formation Energy/atom

-0.09891

eV/atom

Energy/atom

-6.20655

eV/atom

Energy above Hull

0.0183

eV/atom

Uncorrected Energy

-6.2066

eV/atom

Volume/atom

17.44

Å³

c/a Ratio

1.6513

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.6835

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.055940

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

1.0819

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.936%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1779

smaller = more stable mixing

VEC

5.692

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

8.521

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8292

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmwwf aaadrjty aaaefkca aaaetwtb aaafsero

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1104975

Reference Citation

The crystal structure and related material properties of Lu(FeSn)6 were obtained from the Materials Project database (MP-ID: mp-1104975, 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_Lu(FeSn)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41246732
_cell_length_b   5.41246732
_cell_length_c   8.93780600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999169
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu(FeSn)6
_chemical_formula_sum   'Lu1 Fe6 Sn6'
_cell_volume   226.75254293
_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
  Lu  Lu0  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe1  1  0.50000000  0.50000000  0.75526800  1.0
  Fe  Fe2  1  0.50000000  0.00000000  0.75526800  1.0
  Fe  Fe3  1  0.00000000  0.50000000  0.75526800  1.0
  Fe  Fe4  1  0.50000000  0.50000000  0.24473200  1.0
  Fe  Fe5  1  0.50000000  0.00000000  0.24473200  1.0
  Fe  Fe6  1  0.00000000  0.50000000  0.24473200  1.0
  Sn  Sn7  1  0.66666700  0.33333300  0.00000000  1.0
  Sn  Sn8  1  0.33333300  0.66666700  0.00000000  1.0
  Sn  Sn9  1  0.66666700  0.33333300  0.50000000  1.0
  Sn  Sn10  1  0.33333300  0.66666700  0.50000000  1.0
  Sn  Sn11  1  0.00000000  0.00000000  0.66361300  1.0
  Sn  Sn12  1  0.00000000  0.00000000  0.33638700  1.0

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