DySiAg

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1095130 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

DySiAg

MP-ID

mp-1095130

Elements

Sites

Density

8.3300

g/cm³

Volume

178.49

Å³

Cell a

7.0189

Cell b

7.0189

Cell c

4.1835

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

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
21.24	4.1835	2.1	(0,0,0,1)
25.38	3.5094	12.5	(2,-1,-1,0)
25.38	3.5094	6.2	(1,1,-2,0)
25.85	3.4462	20.4	(1,0,-1,1)
29.39	3.0393	11.1	(2,0,-2,0)
33.32	2.6887	100.0	(2,-1,-1,1)
36.54	2.4589	67.8	(2,0,-2,1)
39.21	2.2975	51.5	(3,-1,-2,0)
43.25	2.0917	23.2	(0,0,0,2)
44.73	2.0262	3.1	(3,-3,0,0)
44.73	2.0262	6.2	(3,0,-3,0)
45.02	2.0138	3.4	(3,-1,-2,1)
50.82	1.7968	6.0	(2,-1,-1,2)
53.15	1.7231	4.4	(2,0,-2,2)
54.42	1.6859	4.6	(4,-3,-1,0)
54.42	1.6859	9.2	(4,-1,-3,0)
56.90	1.6181	3.6	(4,-2,-2,1)
59.08	1.5637	30.2	(4,-1,-3,1)
59.79	1.5467	19.4	(3,-1,-2,2)
59.79	1.5467	9.7	(2,1,-3,2)
60.97	1.5196	3.5	(4,0,-4,0)
63.97	1.4554	6.2	(3,0,-3,2)
65.33	1.4283	1.1	(4,-4,0,1)
65.33	1.4283	2.2	(4,0,-4,1)

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Energy Properties

Formation Energy/atom

-0.59035

eV/atom

Energy/atom

-4.88590

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.3499

eV/atom

Volume/atom

19.83

Å³

c/a Ratio

0.5960

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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 · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

2.9261

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.305%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3279

smaller = more stable mixing

VEC

8.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.788

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnbye aaadsohk aaaemfsa aaaeucub aaafcpgf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1095130

Reference Citation

The crystal structure and related material properties of DySiAg were obtained from the Materials Project database (MP-ID: mp-1095130, 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_DySiAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.01888348
_cell_length_b   7.01888348
_cell_length_c   4.18348395
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000359
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DySiAg
_chemical_formula_sum   'Dy3 Si3 Ag3'
_cell_volume   178.48625972
_cell_formula_units_Z   3
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  0.41833322  0.41833322  0.50000000  1.0
  Dy  Dy1  1  0.58166678  -0.00000000  0.50000000  1.0
  Dy  Dy2  1  -0.00000000  0.58166678  0.50000000  1.0
  Si  Si3  1  0.66666700  0.33333300  0.00000000  1.0
  Si  Si4  1  0.33333300  0.66666700  0.00000000  1.0
  Si  Si5  1  0.00000000  0.00000000  0.50000000  1.0
  Ag  Ag6  1  0.75030724  0.75030724  0.00000000  1.0
  Ag  Ag7  1  0.24969276  0.00000000  -0.00000000  1.0
  Ag  Ag8  1  0.00000000  0.24969276  0.00000000  1.0

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