DyAsPt

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1103232 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

DyAsPt

MP-ID

mp-1103232

Elements

Sites

Density

11.9254

g/cm³

Volume

240.89

Å³

Cell a

4.2600

Cell b

4.2600

Cell c

15.3274

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

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
23.21	3.8319	7.7	(0,0,0,4)
24.82	3.5869	8.1	(1,-1,0,1)
24.82	3.5869	16.2	(1,0,-1,1)
29.87	2.9910	3.4	(1,0,-1,3)
33.72	2.6577	50.0	(1,-1,0,4)
33.72	2.6577	100.0	(1,0,-1,4)
38.17	2.3578	17.2	(1,0,-1,5)
42.44	2.1300	58.1	(2,-1,-1,0)
42.44	2.1300	29.1	(1,1,-2,0)
47.45	1.9159	18.0	(0,0,0,8)
48.92	1.8617	4.2	(2,-1,-1,4)
48.92	1.8617	2.1	(1,1,-2,4)
49.79	1.8314	1.3	(2,-2,0,1)
49.79	1.8314	2.6	(2,0,-2,1)
55.27	1.6621	12.3	(2,-2,0,4)
55.27	1.6621	24.6	(2,0,-2,4)
58.39	1.5806	1.7	(2,-2,0,5)
58.39	1.5806	3.4	(2,0,-2,5)
59.81	1.5463	7.3	(1,0,-1,9)
65.53	1.4245	27.4	(2,-1,-1,8)
65.53	1.4245	13.7	(1,1,-2,8)
67.44	1.3887	1.1	(3,-2,-1,1)
67.44	1.3887	1.1	(3,-1,-2,1)
67.44	1.3887	1.1	(2,1,-3,1)

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Energy Properties

Formation Energy/atom

-1.39430

eV/atom

Energy/atom

-34.11998

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.1200

eV/atom

Volume/atom

20.07

Å³

c/a Ratio

3.5980

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

0.000

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.243%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4779

smaller = more stable mixing

VEC

7.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnonf aaadsseb aaaelojq aaaetwle aaafwyti

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1103232

Reference Citation

The crystal structure and related material properties of DyAsPt were obtained from the Materials Project database (MP-ID: mp-1103232, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_DyAsPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.26004050
_cell_length_b   4.26004050
_cell_length_c   15.32744153
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001466
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyAsPt
_chemical_formula_sum   'Dy4 As4 Pt4'
_cell_volume   240.89494808
_cell_formula_units_Z   4
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  0.00000000  0.50000000  1.0
  Dy  Dy1  1  0.00000000  0.00000000  0.00000000  1.0
  Dy  Dy2  1  0.00000000  0.00000000  0.25000000  1.0
  Dy  Dy3  1  0.00000000  0.00000000  0.75000000  1.0
  As  As4  1  0.33333300  0.66666700  0.88373489  1.0
  As  As5  1  0.66666700  0.33333300  0.11626511  1.0
  As  As6  1  0.66666700  0.33333300  0.38373489  1.0
  As  As7  1  0.33333300  0.66666700  0.61626511  1.0
  Pt  Pt8  1  0.33333300  0.66666700  0.36458442  1.0
  Pt  Pt9  1  0.66666700  0.33333300  0.63541558  1.0
  Pt  Pt10  1  0.66666700  0.33333300  0.86458442  1.0
  Pt  Pt11  1  0.33333300  0.66666700  0.13541558  1.0

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