Dy4SnHgAu4

高熵材料 HEA

MP-ID: mp-3294082 · Space group: P-4n2 (#118)

Materials Project API

Basic Information

Formula

Dy4SnHgAu4

MP-ID

mp-3294082

Elements

Sites

Density

12.6676

g/cm³

Volume

460.68

Å³

Cell a

7.9028

Cell b

7.9028

Cell c

7.3763

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-4n2

Point Group

-42m

Crystal System

Tetragonal

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
15.86	5.5881	7.3	(1,1,0)
16.44	5.3923	2.6	(1,0,1)
24.13	3.6881	6.0	(0,0,2)
25.20	3.5342	1.2	(2,1,0)
32.03	2.7941	9.0	(2,2,0)
33.23	2.6962	25.3	(2,0,2)
34.32	2.6129	2.3	(2,2,1)
35.17	2.5518	100.0	(2,1,2)
35.94	2.4991	48.9	(3,1,0)
38.02	2.3669	2.8	(3,1,1)
38.34	2.3477	3.6	(1,0,3)
40.06	2.2505	1.7	(1,1,3)
41.19	2.1918	11.2	(3,2,0)
43.76	2.0689	9.7	(3,1,2)
45.93	1.9757	5.8	(4,0,0)
47.43	1.9167	4.9	(4,1,0)
48.30	1.8842	9.2	(3,2,2)
48.90	1.8627	4.9	(3,3,0)
49.37	1.8458	1.4	(2,2,3)
49.42	1.8441	12.5	(0,0,4)
50.80	1.7975	1.5	(3,0,3)
51.73	1.7671	3.4	(4,2,0)
53.91	1.7008	8.3	(4,1,2)
55.25	1.6627	3.7	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.89975

eV/atom

Energy/atom

-41.33785

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-41.3379

eV/atom

Volume/atom

23.03

Å³

c/a Ratio

0.9334

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0021

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Dy · 0.400

Element Family

Lanthanide

Solute Fraction

0.600

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1936

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9232

J/mol·K

Ω Parameter

3.2065

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.046%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5917

smaller = more stable mixing

VEC

10.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.964

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkxm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294082

Reference Citation

The crystal structure and related material properties of Dy4SnHgAu4 were obtained from the Materials Project database (MP-ID: mp-3294082, 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_Dy4SnHgAu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.90279754
_cell_length_b   7.90279754
_cell_length_c   7.37624739
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy4SnHgAu4
_chemical_formula_sum   'Dy8 Sn2 Hg2 Au8'
_cell_volume   460.67769643
_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  0.83922694  0.16077306  0.50000000  1.0
  Dy  Dy1  1  0.16077306  0.83922694  0.50000000  1.0
  Dy  Dy2  1  0.33922694  0.33922694  0.00000000  1.0
  Dy  Dy3  1  0.66077306  0.66077306  0.00000000  1.0
  Dy  Dy4  1  0.68426166  0.68426166  0.50000000  1.0
  Dy  Dy5  1  0.31573834  0.31573834  0.50000000  1.0
  Dy  Dy6  1  0.18426166  0.81573834  0.00000000  1.0
  Dy  Dy7  1  0.81573834  0.18426166  0.00000000  1.0
  Sn  Sn8  1  0.50000000  0.00000000  0.75000000  1.0
  Sn  Sn9  1  0.00000000  0.50000000  0.25000000  1.0
  Hg  Hg10  1  0.50000000  0.00000000  0.25000000  1.0
  Hg  Hg11  1  0.00000000  0.50000000  0.75000000  1.0
  Au  Au12  1  0.62553433  0.37178843  0.27439539  1.0
  Au  Au13  1  0.37446567  0.62821157  0.27439539  1.0
  Au  Au14  1  0.12553433  0.12821157  0.77439539  1.0
  Au  Au15  1  0.87446567  0.87178843  0.77439539  1.0
  Au  Au16  1  0.37178843  0.62553433  0.72560461  1.0
  Au  Au17  1  0.62821157  0.37446567  0.72560461  1.0
  Au  Au18  1  0.87178843  0.87446567  0.22560461  1.0
  Au  Au19  1  0.12821157  0.12553433  0.22560461  1.0

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