Dy3Lu2Sn3Cl

高熵材料 HEA

MP-ID: mp-3295936 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Dy3Lu2Sn3Cl

MP-ID

mp-3295936

Elements

Sites

Density

9.0214

g/cm³

Volume

452.44

Å³

Cell a

8.9753

Cell b

8.9753

Cell c

6.4854

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

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
11.38	7.7728	10.7	(1,0,-1,0)
11.38	7.7728	5.3	(0,1,-1,0)
22.88	3.8864	3.7	(2,0,-2,0)
22.88	3.8864	3.7	(2,-2,0,0)
22.88	3.8864	3.7	(0,2,-2,0)
24.12	3.6903	2.6	(2,-1,-1,1)
24.12	3.6903	2.6	(1,1,-2,1)
24.12	3.6903	2.6	(1,-2,1,1)
27.51	3.2427	34.8	(0,0,0,2)
29.86	2.9927	32.6	(1,0,-1,2)
30.43	2.9379	10.0	(3,-1,-2,0)
30.43	2.9379	10.0	(3,-2,-1,0)
30.43	2.9379	10.0	(2,1,-3,0)
30.43	2.9379	10.0	(1,2,-3,0)
30.43	2.9379	10.0	(2,-3,1,0)
30.43	2.9379	10.0	(1,-3,2,0)
33.49	2.6761	37.8	(3,-1,-2,1)
33.49	2.6761	75.7	(3,-2,-1,1)
33.49	2.6761	75.7	(2,-3,1,1)
33.49	2.6761	37.8	(1,-3,2,1)
34.11	2.6283	100.0	(2,-1,-1,2)
34.11	2.6283	100.0	(1,1,-2,2)
34.11	2.6283	100.0	(1,-2,1,2)
34.62	2.5910	65.8	(3,0,-3,0)

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Energy Properties

Formation Energy/atom

-1.11850

eV/atom

Energy/atom

-29.17363

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.1736

eV/atom

Volume/atom

25.14

Å³

c/a Ratio

0.7226

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9864

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006600

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Dy · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.784%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6142

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnqu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295936

Reference Citation

The crystal structure and related material properties of Dy3Lu2Sn3Cl were obtained from the Materials Project database (MP-ID: mp-3295936, 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_Dy3Lu2Sn3Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.97529789
_cell_length_b   8.97528560
_cell_length_c   6.48536660
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000465
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy3Lu2Sn3Cl
_chemical_formula_sum   'Dy6 Lu4 Sn6 Cl2'
_cell_volume   452.44135101
_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
  Dy  Dy0  1  0.73664708  0.00000229  0.75000000  1.0
  Dy  Dy1  1  0.73664503  0.73664579  0.25000000  1.0
  Dy  Dy2  1  0.00000178  0.26335433  0.25000000  1.0
  Dy  Dy3  1  0.99999822  0.73664567  0.75000000  1.0
  Dy  Dy4  1  0.26335497  0.26335421  0.75000000  1.0
  Dy  Dy5  1  0.26335292  0.99999771  0.25000000  1.0
  Lu  Lu6  1  0.66666994  0.33335101  0.00000179  1.0
  Lu  Lu7  1  0.33333006  0.66664899  0.50000179  1.0
  Lu  Lu8  1  0.66666994  0.33335101  0.49999821  1.0
  Lu  Lu9  1  0.33333006  0.66664899  0.99999821  1.0
  Sn  Sn10  1  0.60852554  0.60852533  0.75000000  1.0
  Sn  Sn11  1  0.00000362  0.60852937  0.25000000  1.0
  Sn  Sn12  1  0.60852361  0.99999758  0.25000000  1.0
  Sn  Sn13  1  0.39147639  0.00000242  0.75000000  1.0
  Sn  Sn14  1  0.99999638  0.39147063  0.75000000  1.0
  Sn  Sn15  1  0.39147446  0.39147467  0.25000000  1.0
  Cl  Cl16  1  0.00000000  0.00000000  0.50000000  1.0
  Cl  Cl17  1  0.00000000  0.00000000  0.00000000  1.0

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