Dy3ThZn3Si5

高熵材料 HEA

MP-ID: mp-3293921 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Dy3ThZn3Si5

MP-ID

mp-3293921

Elements

Sites

Density

7.4791

g/cm³

Volume

234.50

Å³

Cell a

4.0883

Cell b

4.0883

Cell c

16.2008

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P3m1

Point Group

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
5.45	16.2008	1.0	(0,0,0,1)
21.95	4.0502	6.9	(0,0,0,4)
25.15	3.5405	36.8	(1,0,-1,0)
25.76	3.4589	2.0	(1,0,-1,1)
27.49	3.2442	4.1	(1,0,-1,2)
30.18	2.9609	1.2	(1,0,-1,3)
33.62	2.6656	100.0	(1,0,-1,4)
42.09	2.1470	1.2	(1,0,-1,6)
44.31	2.0441	33.8	(2,-1,-1,0)
44.75	2.0251	10.5	(0,0,0,8)
49.98	1.8249	5.4	(2,-1,-1,4)
51.63	1.7703	3.7	(2,0,-2,0)
51.63	1.7703	1.8	(0,2,-2,0)
52.02	1.7579	10.3	(1,0,-1,8)
56.75	1.6221	14.9	(2,0,-2,4)
56.75	1.6221	7.5	(0,2,-2,4)
64.81	1.4386	20.7	(2,-1,-1,8)
70.35	1.3382	1.5	(3,-1,-2,0)
70.35	1.3382	3.0	(2,1,-3,0)
70.68	1.3328	4.2	(2,0,-2,8)
74.71	1.2706	19.8	(3,-1,-2,4)
75.34	1.2615	8.9	(1,0,-1,12)
81.57	1.1802	3.8	(3,0,-3,0)
81.57	1.1802	1.9	(0,3,-3,0)

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Energy Properties

Formation Energy/atom

-0.70061

eV/atom

Energy/atom

-20.70238

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.7024

eV/atom

Volume/atom

19.54

Å³

c/a Ratio

3.9628

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

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

Si · 0.417

Element Family

Metalloid-Nonmetal

Solute Fraction

0.583

Interstitial Fraction

0.417

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2650

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5172

J/mol·K

Ω Parameter

2.6470

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.330%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2853

smaller = more stable mixing

VEC

7.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.850

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9125

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkrh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293921

Reference Citation

The crystal structure and related material properties of Dy3ThZn3Si5 were obtained from the Materials Project database (MP-ID: mp-3293921, 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_Dy3ThZn3Si5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.08825833
_cell_length_b   4.08825813
_cell_length_c   16.20076141
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000163
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy3ThZn3Si5
_chemical_formula_sum   'Dy3 Th1 Zn3 Si5'
_cell_volume   234.49991490
_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
  Dy  Dy0  1  0.33333300  0.66666700  0.62721919  1.0
  Dy  Dy1  1  0.33333300  0.66666700  0.37861371  1.0
  Dy  Dy2  1  0.33333300  0.66666700  0.87713200  1.0
  Th  Th3  1  0.33333300  0.66666700  0.11880923  1.0
  Zn  Zn4  1  0.66666700  0.33333300  0.50188795  1.0
  Zn  Zn5  1  0.00000000  0.00000000  0.25380832  1.0
  Zn  Zn6  1  0.00000000  0.00000000  0.75164448  1.0
  Si  Si7  1  0.66666700  0.33333300  0.25608723  1.0
  Si  Si8  1  0.66666700  0.33333300  0.74753226  1.0
  Si  Si9  1  0.00000000  0.00000000  0.99171136  1.0
  Si  Si10  1  0.00000000  0.00000000  0.50239908  1.0
  Si  Si11  1  0.66666700  0.33333300  0.99315418  1.0

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