Dy7Mg3(SiPb3)2

High-Entropy Materials HEA

MP-ID: mp-3296043 · Space group: P312 (#149)

Materials Project API

Basic Information

Formula

Dy7Mg3(SiPb3)2

MP-ID

mp-3296043

Elements

Sites

Density

8.9847

g/cm³

Volume

463.86

Å³

Cell a

9.1671

Cell b

9.1671

Cell c

6.3737

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
11.15	7.9389	5.0	(1,0,-1,0)
13.89	6.3737	2.7	(0,0,0,1)
17.85	4.9701	4.8	(1,0,-1,1)
19.37	4.5836	11.5	(2,-1,-1,0)
19.37	4.5836	23.0	(1,1,-2,0)
22.40	3.9695	4.9	(2,0,-2,0)
23.91	3.7212	3.0	(2,-1,-1,1)
23.91	3.7212	6.1	(1,1,-2,1)
26.45	3.3694	1.0	(2,0,-2,1)
28.00	3.1868	51.2	(0,0,0,2)
29.77	3.0006	9.1	(3,-1,-2,0)
29.77	3.0006	4.6	(1,2,-3,0)
30.22	2.9575	2.3	(1,0,-1,2)
32.99	2.7148	50.0	(3,-1,-2,1)
32.99	2.7148	100.0	(2,1,-3,1)
33.87	2.6463	52.6	(3,0,-3,0)
34.27	2.6166	71.1	(2,-1,-1,2)
36.15	2.4851	5.5	(2,0,-2,2)
36.77	2.4440	1.2	(3,0,-3,1)
40.99	2.2019	2.4	(4,-1,-3,0)
41.33	2.1846	2.3	(3,-1,-2,2)
41.33	2.1846	4.6	(2,1,-3,2)
41.89	2.1566	9.8	(4,-2,-2,1)
43.48	2.0812	38.9	(4,-1,-3,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.61016

eV/atom

Energy/atom

-33.47899

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.4790

eV/atom

Volume/atom

25.77

Å³

c/a Ratio

0.6953

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0080

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Dy · 0.389

Element Family

Lanthanide

Solute Fraction

0.611

Interstitial Fraction

0.111

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2763

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6108

J/mol·K

Ω Parameter

2.4013

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.961%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5013

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.280

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnux

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296043

Reference Citation

The crystal structure and related material properties of Dy7Mg3(SiPb3)2 were obtained from the Materials Project database (MP-ID: mp-3296043, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Dy7Mg3(SiPb3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.16709769
_cell_length_b   9.16709703
_cell_length_c   6.37366268
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000237
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy7Mg3(SiPb3)2
_chemical_formula_sum   'Dy7 Mg3 Si2 Pb6'
_cell_volume   463.85621963
_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  0.25133285  0.99600239  0.24905951  1.0
  Dy  Dy1  1  0.00399761  0.74866715  0.75094049  1.0
  Dy  Dy2  1  0.00399761  0.25533046  0.24905951  1.0
  Dy  Dy3  1  0.74466954  0.99600239  0.75094049  1.0
  Dy  Dy4  1  0.25133285  0.25533046  0.75094049  1.0
  Dy  Dy5  1  0.66666700  0.33333300  0.00000000  1.0
  Dy  Dy6  1  0.74466954  0.74866715  0.24905951  1.0
  Mg  Mg7  1  0.33333300  0.66666700  0.50000000  1.0
  Mg  Mg8  1  0.66666700  0.33333300  0.50000000  1.0
  Mg  Mg9  1  0.33333300  0.66666700  0.00000000  1.0
  Si  Si10  1  0.00000000  0.00000000  0.00000000  1.0
  Si  Si11  1  0.00000000  0.00000000  0.50000000  1.0
  Pb  Pb12  1  0.60749775  0.00209183  0.24327901  1.0
  Pb  Pb13  1  0.39459508  0.00209183  0.75672099  1.0
  Pb  Pb14  1  0.99790817  0.60540492  0.24327901  1.0
  Pb  Pb15  1  0.60749775  0.60540492  0.75672099  1.0
  Pb  Pb16  1  0.39459508  0.39250225  0.24327901  1.0
  Pb  Pb17  1  0.99790817  0.39250225  0.75672099  1.0

Get direct link