Dy2Si2Pt3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293883 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

Dy2Si2Pt3

MP-ID

mp-3293883

Elements

Sites

Density

13.0341

g/cm³

Volume

246.24

Å³

Cell a

4.1669

Cell b

6.6646

Cell c

8.8672

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbam

Point Group

mmm

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
20.03	4.4336	9.3	(0,0,2)
21.32	4.1669	1.5	(1,0,0)
24.11	3.6914	7.4	(0,1,2)
27.17	3.2822	14.7	(1,1,1)
28.62	3.1193	3.7	(0,2,1)
29.42	3.0363	4.4	(1,0,2)
32.40	2.7631	100.0	(1,1,2)
33.16	2.7019	34.1	(0,1,3)
34.46	2.6025	47.2	(1,2,0)
35.96	2.4971	64.6	(1,2,1)
39.76	2.2670	53.1	(1,1,3)
40.18	2.2444	21.0	(1,2,2)
40.70	2.2168	3.7	(0,0,4)
40.81	2.2112	9.0	(0,2,3)
41.92	2.1549	33.0	(0,3,1)
43.00	2.1035	22.0	(0,1,4)
43.43	2.0834	44.2	(2,0,0)
45.68	1.9862	18.6	(0,3,2)
46.40	1.9571	10.7	(1,0,4)
46.49	1.9532	9.1	(1,2,3)
48.26	1.8856	2.0	(2,0,2)
48.48	1.8778	1.2	(1,1,4)
49.38	1.8457	7.8	(0,2,4)
50.29	1.8144	2.2	(2,1,2)

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Energy Properties

Formation Energy/atom

-1.31993

eV/atom

Energy/atom

-35.03054

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.0305

eV/atom

Volume/atom

17.59

Å³

c/a Ratio

2.1280

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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

Pt · 0.429

Element Family

5d-TM

Solute Fraction

0.571

Interstitial Fraction

0.286

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0790

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9707

J/mol·K

Ω Parameter

2.0195

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.520%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4393

smaller = more stable mixing

VEC

8.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.159

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9821

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkpv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293883

Reference Citation

The crystal structure and related material properties of Dy2Si2Pt3 were obtained from the Materials Project database (MP-ID: mp-3293883, 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_Dy2Si2Pt3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.16685271
_cell_length_b   6.66459461
_cell_length_c   8.86716876
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy2Si2Pt3
_chemical_formula_sum   'Dy4 Si4 Pt6'
_cell_volume   246.24468253
_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  0.00000000  0.88778882  0.32988360  1.0
  Dy  Dy1  1  0.00000000  0.11221118  0.67011640  1.0
  Dy  Dy2  1  0.00000000  0.38778882  0.17011640  1.0
  Dy  Dy3  1  0.00000000  0.61221118  0.82988360  1.0
  Si  Si4  1  0.50000000  0.57253597  0.35818112  1.0
  Si  Si5  1  0.50000000  0.42746403  0.64181888  1.0
  Si  Si6  1  0.50000000  0.07253597  0.14181888  1.0
  Si  Si7  1  0.50000000  0.92746403  0.85818112  1.0
  Pt  Pt8  1  0.50000000  0.69602538  0.09148123  1.0
  Pt  Pt9  1  0.50000000  0.30397462  0.90851877  1.0
  Pt  Pt10  1  0.50000000  0.19602538  0.40851877  1.0
  Pt  Pt11  1  0.50000000  0.80397462  0.59148123  1.0
  Pt  Pt12  1  0.00000000  0.50000000  0.50000000  1.0
  Pt  Pt13  1  0.00000000  0.00000000  0.00000000  1.0

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