Dy3Lu2PPb3

高熵材料 HEA

MP-ID: mp-3296115 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Dy3Lu2PPb3

MP-ID

mp-3296115

Elements

Sites

Density

10.4242

g/cm³

Volume

474.71

Å³

Cell a

9.0307

Cell b

9.0307

Cell c

6.7213

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

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
11.31	7.8208	5.5	(1,0,-1,0)
23.74	3.7481	5.1	(2,-1,-1,1)
26.52	3.3607	20.1	(0,0,0,2)
28.92	3.0877	7.2	(1,0,-1,2)
30.24	2.9560	22.7	(3,-1,-2,0)
33.11	2.7059	100.0	(3,-1,-2,1)
33.23	2.6959	80.5	(2,-1,-1,2)
34.40	2.6069	12.4	(0,3,-3,0)
34.40	2.6069	24.9	(3,0,-3,0)
35.21	2.5487	12.3	(2,0,-2,2)
40.65	2.2196	1.0	(3,-1,-2,2)
41.64	2.1691	5.8	(4,-1,-3,0)
42.23	2.1402	5.5	(2,2,-4,1)
42.23	2.1402	2.8	(4,-2,-2,1)
43.86	2.0643	19.9	(4,-1,-3,1)
45.18	2.0070	1.0	(2,-1,-1,3)
46.44	1.9552	1.2	(4,0,-4,0)
48.58	1.8741	14.5	(4,-2,-2,2)
51.16	1.7855	9.9	(1,2,-3,3)
51.16	1.7855	19.9	(3,-1,-2,3)
52.81	1.7335	3.6	(3,2,-5,1)
52.81	1.7335	1.8	(5,-2,-3,1)
53.71	1.7066	2.6	(1,4,-5,0)
53.71	1.7066	5.1	(5,-1,-4,0)

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Energy Properties

Formation Energy/atom

-0.97171

eV/atom

Energy/atom

-39.85645

eV/atom

Energy above Hull

0.0001

eV/atom

Uncorrected Energy

-39.8565

eV/atom

Volume/atom

26.37

Å³

c/a Ratio

0.7443

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0113

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

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

0.111

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

3.2555

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.175%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5261

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.095

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnxr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296115

Reference Citation

The crystal structure and related material properties of Dy3Lu2PPb3 were obtained from the Materials Project database (MP-ID: mp-3296115, 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_Dy3Lu2PPb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.03065367
_cell_length_b   9.03065427
_cell_length_c   6.72132607
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999780
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy3Lu2PPb3
_chemical_formula_sum   'Dy6 Lu4 P2 Pb6'
_cell_volume   474.70522187
_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  0.23881743  0.00000000  0.25000000  1.0
  Dy  Dy1  1  0.76118257  0.00000000  0.75000000  1.0
  Dy  Dy2  1  0.00000000  0.23881743  0.25000000  1.0
  Dy  Dy3  1  1.00000000  0.76118257  0.75000000  1.0
  Dy  Dy4  1  0.23881743  0.23881743  0.75000000  1.0
  Dy  Dy5  1  0.76118257  0.76118257  0.25000000  1.0
  Lu  Lu6  1  0.33333300  0.66666700  0.50000000  1.0
  Lu  Lu7  1  0.66666700  0.33333300  0.50000000  1.0
  Lu  Lu8  1  0.66666700  0.33333300  0.00000000  1.0
  Lu  Lu9  1  0.33333300  0.66666700  0.00000000  1.0
  P  P10  1  0.00000000  0.00000000  0.00000000  1.0
  P  P11  1  0.00000000  0.00000000  0.50000000  1.0
  Pb  Pb12  1  0.40219329  0.00000000  0.75000000  1.0
  Pb  Pb13  1  1.00000000  0.40219329  0.75000000  1.0
  Pb  Pb14  1  0.40219329  0.40219329  0.25000000  1.0
  Pb  Pb15  1  0.59780671  0.00000000  0.25000000  1.0
  Pb  Pb16  1  0.00000000  0.59780671  0.25000000  1.0
  Pb  Pb17  1  0.59780671  0.59780671  0.75000000  1.0

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