Dy9Tm(PPb3)2

High-Entropy Materials HEA

MP-ID: mp-3294605 · Space group: P312 (#149)

Materials Project API

Basic Information

Formula

Dy9Tm(PPb3)2

MP-ID

mp-3294605

Elements

Sites

Density

10.0334

g/cm³

Volume

486.01

Å³

Cell a

9.0631

Cell b

9.0631

Cell c

6.8321

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P312

Point Group

Crystal System

Trigonal

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
11.27	7.8489	4.7	(1,0,-1,0)
23.56	3.7764	7.3	(2,-1,-1,1)
26.09	3.4161	28.5	(0,0,0,2)
28.50	3.1323	9.1	(1,0,-1,2)
30.12	2.9666	27.9	(3,-1,-2,0)
32.83	2.7278	100.0	(2,-1,-1,2)
32.92	2.7212	65.5	(3,-1,-2,1)
32.92	2.7212	65.5	(3,-2,-1,1)
34.27	2.6163	45.3	(3,0,-3,0)
34.82	2.5766	14.8	(2,0,-2,2)
39.78	2.2658	1.3	(4,-2,-2,0)
40.26	2.2399	1.8	(3,-1,-2,2)
41.48	2.1769	4.8	(4,-1,-3,0)
41.48	2.1769	2.4	(3,-4,1,0)
42.01	2.1506	8.1	(4,-2,-2,1)
42.01	2.1506	4.0	(2,-4,2,1)
43.64	2.0742	24.3	(4,-1,-3,1)
44.53	2.0349	1.6	(2,-1,-1,3)
46.27	1.9622	1.0	(4,-4,0,0)
48.19	1.8882	12.1	(4,-2,-2,2)
48.19	1.8882	6.0	(2,-4,2,2)
50.52	1.8065	26.6	(3,-1,-2,3)
50.52	1.8065	13.3	(2,-3,1,3)
52.56	1.7412	4.6	(5,-2,-3,1)

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Energy Properties

Formation Energy/atom

-1.00688

eV/atom

Energy/atom

-38.71089

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.7109

eV/atom

Volume/atom

27.00

Å³

c/a Ratio

0.7538

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Dy · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.111

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1175

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2908

J/mol·K

Ω Parameter

2.6693

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.175%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5343

smaller = more stable mixing

VEC

7.611

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.095

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8061

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflrp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294605

Reference Citation

The crystal structure and related material properties of Dy9Tm(PPb3)2 were obtained from the Materials Project database (MP-ID: mp-3294605, 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_Dy9Tm(PPb3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.06311085
_cell_length_b   9.06310961
_cell_length_c   6.83214423
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999389
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy9Tm(PPb3)2
_chemical_formula_sum   'Dy9 Tm1 P2 Pb6'
_cell_volume   486.00664674
_cell_formula_units_Z   1
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  0.76314068  0.76288619  0.24962080  1.0
  Dy  Dy1  1  0.23711381  0.00025450  0.24962080  1.0
  Dy  Dy2  1  0.99974550  0.23685932  0.24962080  1.0
  Dy  Dy3  1  0.23711381  0.23685932  0.75037920  1.0
  Dy  Dy4  1  0.76314068  0.00025450  0.75037920  1.0
  Dy  Dy5  1  0.99974550  0.76288619  0.75037920  1.0
  Dy  Dy6  1  0.66666700  0.33333300  0.50000000  1.0
  Dy  Dy7  1  0.33333300  0.66666700  0.50000000  1.0
  Dy  Dy8  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  0.40165699  0.40085445  0.24869942  1.0
  Pb  Pb13  1  0.59914555  0.00080255  0.24869942  1.0
  Pb  Pb14  1  0.99919745  0.59834301  0.24869942  1.0
  Pb  Pb15  1  0.59914555  0.59834301  0.75130058  1.0
  Pb  Pb16  1  0.40165699  0.00080255  0.75130058  1.0
  Pb  Pb17  1  0.99919745  0.40085445  0.75130058  1.0

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