Dy3Tm2PPb3

High-Entropy Materials HEA

MP-ID: mp-3294706 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Dy3Tm2PPb3

MP-ID

mp-3294706

Elements

Sites

Density

10.2414

g/cm³

Volume

479.27

Å³

Cell a

9.0373

Cell b

9.0373

Cell c

6.7759

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	7.8266	4.6	(1,0,-1,0)
23.67	3.7594	5.2	(2,-1,-1,1)
26.31	3.3880	20.9	(0,0,0,2)
28.71	3.1092	7.1	(1,0,-1,2)
30.21	2.9582	11.0	(3,-1,-2,0)
30.21	2.9582	11.0	(2,-3,1,0)
33.04	2.7111	100.0	(3,-1,-2,1)
33.05	2.7107	78.6	(2,-1,-1,2)
34.38	2.6089	35.8	(3,0,-3,0)
35.03	2.5614	11.9	(2,0,-2,2)
39.90	2.2593	1.3	(4,-2,-2,0)
40.48	2.2283	1.2	(3,-1,-2,2)
41.61	2.1707	2.8	(4,-1,-3,0)
41.61	2.1707	2.8	(3,-4,1,0)
42.16	2.1433	8.7	(4,-2,-2,1)
43.79	2.0672	9.7	(4,-1,-3,1)
43.79	2.0672	9.7	(3,-4,1,1)
44.86	2.0203	1.1	(2,-1,-1,3)
48.43	1.8797	4.7	(4,-2,-2,2)
48.43	1.8797	9.4	(2,2,-4,2)
50.86	1.7952	30.1	(3,-1,-2,3)
52.74	1.7356	3.5	(5,-2,-3,1)
52.74	1.7356	1.8	(3,-5,2,1)
53.67	1.7079	2.5	(5,-1,-4,0)

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Energy Properties

Formation Energy/atom

-0.99079

eV/atom

Energy/atom

-39.21801

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.2180

eV/atom

Volume/atom

26.63

Å³

c/a Ratio

0.7498

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0033

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Dy · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.111

High-Entropy Alloy Features

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

3.1922

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.175%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5299

smaller = more stable mixing

VEC

8.111

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)

aaahflvm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294706

Reference Citation

The crystal structure and related material properties of Dy3Tm2PPb3 were obtained from the Materials Project database (MP-ID: mp-3294706, 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_Dy3Tm2PPb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.03732623
_cell_length_b   9.03732543
_cell_length_c   6.77592290
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999937
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy3Tm2PPb3
_chemical_formula_sum   'Dy6 Tm4 P2 Pb6'
_cell_volume   479.26859448
_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  0.76199573  0.76199573  0.25000000  1.0
  Dy  Dy1  1  0.23800427  0.00000000  0.25000000  1.0
  Dy  Dy2  1  1.00000000  0.23800427  0.25000000  1.0
  Dy  Dy3  1  0.23800427  0.23800427  0.75000000  1.0
  Dy  Dy4  1  0.76199573  1.00000000  0.75000000  1.0
  Dy  Dy5  1  0.00000000  0.76199573  0.75000000  1.0
  Tm  Tm6  1  0.66666700  0.33333300  0.50000000  1.0
  Tm  Tm7  1  0.33333300  0.66666700  0.50000000  1.0
  Tm  Tm8  1  0.33333300  0.66666700  0.00000000  1.0
  Tm  Tm9  1  0.66666700  0.33333300  0.00000000  1.0
  P  P10  1  0.00000000  0.00000000  0.50000000  1.0
  P  P11  1  0.00000000  0.00000000  0.00000000  1.0
  Pb  Pb12  1  0.40198877  0.40198877  0.25000000  1.0
  Pb  Pb13  1  0.59801123  0.00000000  0.25000000  1.0
  Pb  Pb14  1  1.00000000  0.59801123  0.25000000  1.0
  Pb  Pb15  1  0.59801123  0.59801123  0.75000000  1.0
  Pb  Pb16  1  0.40198877  1.00000000  0.75000000  1.0
  Pb  Pb17  1  0.00000000  0.40198877  0.75000000  1.0

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