Dy5InSn2Cl

高熵材料 HEA

MP-ID: mp-3296046 · Space group: Ama2 (#40)

Materials Project API

Basic Information

Formula

Dy5InSn2Cl

MP-ID

mp-3296046

Elements

Sites

Density

8.4970

g/cm³

Volume

469.10

Å³

Cell a

9.0673

Cell b

9.0673

Cell c

6.5922

α Angle

90.00

β Angle

90.00

γ Angle

120.06

Space Group

Ama2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

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
11.26	7.8548	1.4	(1,-1,0,0)
11.27	7.8479	1.3	(1,0,-1,0)
11.27	7.8479	1.3	(0,1,-1,0)
22.64	3.9274	1.6	(2,-2,0,0)
22.66	3.9240	3.8	(2,0,-2,0)
23.82	3.7355	2.3	(2,-1,-1,1)
23.83	3.7333	1.2	(1,1,-2,1)
27.05	3.2961	21.0	(0,0,0,2)
29.39	3.0394	5.9	(1,-1,0,2)
29.39	3.0390	11.2	(1,0,-1,2)
30.10	2.9685	10.9	(3,-2,-1,0)
30.12	2.9674	5.2	(3,-1,-2,0)
30.12	2.9674	5.2	(1,-3,2,0)
30.14	2.9655	9.7	(2,1,-3,0)
33.10	2.7067	41.4	(3,-2,-1,1)
33.11	2.7059	21.2	(3,-1,-2,1)
33.11	2.7059	21.2	(1,-3,2,1)
33.12	2.7045	42.8	(2,1,-3,1)
33.62	2.6660	100.0	(2,-1,-1,2)
33.63	2.6652	49.4	(1,1,-2,2)
34.25	2.6183	32.1	(3,-3,0,0)
34.28	2.6160	31.8	(3,0,-3,0)
34.28	2.6160	31.8	(0,3,-3,0)
35.56	2.5248	1.5	(2,-2,0,2)

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Energy Properties

Formation Energy/atom

-1.06295

eV/atom

Energy/atom

-27.52210

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.5221

eV/atom

Volume/atom

26.06

Å³

c/a Ratio

0.7270

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.8427

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003930

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Dy · 0.556

Element Family

Lanthanide

Solute Fraction

0.444

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1491

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5533

J/mol·K

Ω Parameter

107.5985

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.594%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6158

smaller = more stable mixing

VEC

7.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.099

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8289

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnva

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296046

Reference Citation

The crystal structure and related material properties of Dy5InSn2Cl were obtained from the Materials Project database (MP-ID: mp-3296046, 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_Dy5InSn2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.06730414
_cell_length_b   9.06730352
_cell_length_c   6.59220527
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.05783945
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy5InSn2Cl
_chemical_formula_sum   'Dy10 In2 Sn4 Cl2'
_cell_volume   469.09875061
_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  0.25926551  0.26090796  0.75000000  1.0
  Dy  Dy1  1  0.00017087  0.74021716  0.75000000  1.0
  Dy  Dy2  1  0.74155463  0.00207946  0.75000000  1.0
  Dy  Dy3  1  0.99792054  0.25844537  0.25000000  1.0
  Dy  Dy4  1  0.33294617  0.66705383  0.50000000  1.0
  Dy  Dy5  1  0.73909204  0.74073449  0.25000000  1.0
  Dy  Dy6  1  0.66751548  0.33248452  0.50000000  1.0
  Dy  Dy7  1  0.25978284  0.99982913  0.25000000  1.0
  Dy  Dy8  1  0.33294617  0.66705383  0.00000000  1.0
  Dy  Dy9  1  0.66751548  0.33248452  0.00000000  1.0
  In  In10  1  0.60824608  0.99900959  0.25000000  1.0
  In  In11  1  0.00099041  0.39175392  0.75000000  1.0
  Sn  Sn12  1  0.39066555  0.00023272  0.75000000  1.0
  Sn  Sn13  1  0.61067229  0.61041148  0.75000000  1.0
  Sn  Sn14  1  0.99976728  0.60933445  0.25000000  1.0
  Sn  Sn15  1  0.38958852  0.38932771  0.25000000  1.0
  Cl  Cl16  1  0.00068107  0.99931893  0.00000000  1.0
  Cl  Cl17  1  0.00068107  0.99931893  0.50000000  1.0

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