Y10Sn6AsCl

High-Entropy Materials HEA

MP-ID: mp-3294673 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Y10Sn6AsCl

MP-ID

mp-3294673

Elements

Sites

Density

5.9160

g/cm³

Volume

480.45

Å³

Cell a

9.0789

Cell b

9.0789

Cell c

6.7305

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

Crystal System

Trigonal

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
22.62	3.9313	1.6	(2,0,-2,0)
23.64	3.7635	6.2	(2,-1,-1,1)
26.49	3.3653	19.2	(0,0,0,2)
28.86	3.0938	1.6	(1,0,-1,2)
30.07	2.9718	10.5	(3,-1,-2,0)
32.95	2.7186	93.6	(3,-1,-2,1)
33.14	2.7034	100.0	(2,-1,-1,2)
34.21	2.6209	57.6	(3,0,-3,0)
35.10	2.5565	5.7	(2,0,-2,2)
39.71	2.2697	1.3	(4,-2,-2,0)
40.50	2.2276	2.5	(3,-1,-2,2)
41.41	2.1807	2.1	(4,-1,-3,0)
42.01	2.1507	6.1	(4,-2,-2,1)
43.63	2.0745	16.4	(3,1,-4,1)
43.63	2.0745	8.2	(4,-1,-3,1)
43.78	2.0678	1.2	(3,0,-3,2)
45.08	2.0113	1.6	(2,-1,-1,3)
46.18	1.9656	1.7	(4,0,-4,0)
48.37	1.8817	19.3	(4,-2,-2,2)
51.00	1.7906	18.1	(2,1,-3,3)
51.00	1.7906	9.0	(3,-1,-2,3)
52.52	1.7423	5.5	(3,2,-5,1)
52.52	1.7423	2.8	(5,-2,-3,1)
53.40	1.7158	5.7	(5,-1,-4,0)

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Energy Properties

Formation Energy/atom

-1.13468

eV/atom

Energy/atom

-21.82763

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.8276

eV/atom

Volume/atom

26.69

Å³

c/a Ratio

0.7413

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

1.0266

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002140

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.556

Element Family

4d-TM

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0139

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4296

J/mol·K

Ω Parameter

0.4994

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.537%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5259

smaller = more stable mixing

VEC

3.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.895

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfluf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294673

Reference Citation

The crystal structure and related material properties of Y10Sn6AsCl were obtained from the Materials Project database (MP-ID: mp-3294673, 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_Y10Sn6AsCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.07891910
_cell_length_b   9.07891959
_cell_length_c   6.73050722
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999821
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y10Sn6AsCl
_chemical_formula_sum   'Y10 Sn6 As1 Cl1'
_cell_volume   480.44839775
_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
  Y  Y0  1  0.66666700  0.33333300  0.00000000  1.0
  Y  Y1  1  0.33333300  0.66666700  0.00000000  1.0
  Y  Y2  1  0.33333300  0.66666700  0.50000000  1.0
  Y  Y3  1  0.66666700  0.33333300  0.50000000  1.0
  Y  Y4  1  0.74805022  0.74805022  0.74327904  1.0
  Y  Y5  1  0.25194978  0.00000000  0.74327904  1.0
  Y  Y6  1  1.00000000  0.25194978  0.74327904  1.0
  Y  Y7  1  0.25194978  0.25194978  0.25672096  1.0
  Y  Y8  1  0.74805022  0.00000000  0.25672096  1.0
  Y  Y9  1  0.00000000  0.74805022  0.25672096  1.0
  Sn  Sn10  1  0.39528759  0.39528759  0.75034736  1.0
  Sn  Sn11  1  0.60471241  0.00000000  0.75034736  1.0
  Sn  Sn12  1  0.00000000  0.60471241  0.75034736  1.0
  Sn  Sn13  1  0.60471241  0.60471241  0.24965264  1.0
  Sn  Sn14  1  0.39528759  0.00000000  0.24965264  1.0
  Sn  Sn15  1  1.00000000  0.39528759  0.24965264  1.0
  As  As16  1  0.00000000  0.00000000  0.50000000  1.0
  Cl  Cl17  1  0.00000000  0.00000000  0.00000000  1.0

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