LiNd2(DySi2)2

High-Entropy Materials HEA

MP-ID: mp-3293126 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

LiNd2(DySi2)2

MP-ID

mp-3293126

Elements

Sites

Density

5.8413

g/cm³

Volume

833.23

Å³

Cell a

7.2180

Cell b

7.7538

Cell c

14.8880

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

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
11.89	7.4440	7.3	(0,0,2)
12.87	6.8770	6.6	(0,1,1)
16.78	5.2832	2.1	(1,1,0)
17.81	4.9790	22.0	(1,1,1)
21.26	4.1799	1.5	(0,1,3)
22.94	3.8769	45.5	(0,2,0)
23.91	3.7220	77.7	(0,0,4)
24.67	3.6090	1.8	(2,0,0)
25.39	3.5074	30.7	(2,0,1)
26.09	3.4154	24.3	(1,2,0)
26.78	3.3289	34.5	(1,2,1)
27.26	3.2719	10.4	(2,1,0)
27.47	3.2475	2.4	(2,0,2)
27.92	3.1957	56.7	(2,1,1)
29.35	3.0427	1.2	(1,1,4)
30.63	2.9188	21.5	(2,0,3)
31.81	2.8135	69.0	(1,2,3)
32.20	2.7797	12.7	(0,1,5)
32.79	2.7317	100.0	(2,1,3)
33.37	2.6849	58.8	(0,2,4)
33.94	2.6416	2.0	(2,2,0)
34.48	2.6010	18.0	(2,2,1)
34.58	2.5940	6.4	(1,1,5)
34.62	2.5910	1.1	(2,0,4)

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Energy Properties

Formation Energy/atom

-0.81148

eV/atom

Energy/atom

-18.62052

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.6205

eV/atom

Volume/atom

23.15

Å³

c/a Ratio

2.0626

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0096

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

Si · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.444

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2730

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5840

J/mol·K

Ω Parameter

0.8165

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.086%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3833

smaller = more stable mixing

VEC

4.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.947

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9183

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjms

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293126

Reference Citation

The crystal structure and related material properties of LiNd2(DySi2)2 were obtained from the Materials Project database (MP-ID: mp-3293126, 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_LiNd2(DySi2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.21799730
_cell_length_b   7.75375121
_cell_length_c   14.88802280
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNd2(DySi2)2
_chemical_formula_sum   'Li4 Nd8 Dy8 Si16'
_cell_volume   833.23135133
_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
  Li  Li0  1  0.65647707  0.98119858  0.25000000  1.0
  Li  Li1  1  0.15647707  0.51880142  0.25000000  1.0
  Li  Li2  1  0.84352293  0.48119858  0.75000000  1.0
  Li  Li3  1  0.34352293  0.01880142  0.75000000  1.0
  Nd  Nd4  1  0.97628634  0.81452288  0.10220990  1.0
  Nd  Nd5  1  0.47628634  0.68547712  0.39779010  1.0
  Nd  Nd6  1  0.52371366  0.31452288  0.89779010  1.0
  Nd  Nd7  1  0.02371366  0.18547712  0.60220990  1.0
  Nd  Nd8  1  0.02371366  0.18547712  0.89779010  1.0
  Nd  Nd9  1  0.52371366  0.31452288  0.60220990  1.0
  Nd  Nd10  1  0.47628634  0.68547712  0.10220990  1.0
  Nd  Nd11  1  0.97628634  0.81452288  0.39779010  1.0
  Dy  Dy12  1  0.67347760  0.81806716  0.87336681  1.0
  Dy  Dy13  1  0.17347760  0.68193284  0.62663319  1.0
  Dy  Dy14  1  0.82652240  0.31806716  0.12663319  1.0
  Dy  Dy15  1  0.32652240  0.18193284  0.37336681  1.0
  Dy  Dy16  1  0.32652240  0.18193284  0.12663319  1.0
  Dy  Dy17  1  0.82652240  0.31806716  0.37336681  1.0
  Dy  Dy18  1  0.17347760  0.68193284  0.87336681  1.0
  Dy  Dy19  1  0.67347760  0.81806716  0.62663319  1.0
  Si  Si20  1  0.77076544  0.61589512  0.25000000  1.0
  Si  Si21  1  0.27076544  0.88410488  0.25000000  1.0
  Si  Si22  1  0.72923456  0.11589512  0.75000000  1.0
  Si  Si23  1  0.22923456  0.38410488  0.75000000  1.0
  Si  Si24  1  0.02639582  0.09295433  0.25000000  1.0
  Si  Si25  1  0.52639582  0.40704567  0.25000000  1.0
  Si  Si26  1  0.47360418  0.59295433  0.75000000  1.0
  Si  Si27  1  0.97360418  0.90704567  0.75000000  1.0
  Si  Si28  1  0.84989876  0.53341172  0.96584024  1.0
  Si  Si29  1  0.34989876  0.96658828  0.53415976  1.0
  Si  Si30  1  0.65010124  0.03341172  0.03415976  1.0
  Si  Si31  1  0.15010124  0.46658828  0.46584024  1.0
  Si  Si32  1  0.15010124  0.46658828  0.03415976  1.0
  Si  Si33  1  0.65010124  0.03341172  0.46584024  1.0
  Si  Si34  1  0.34989876  0.96658828  0.96584024  1.0
  Si  Si35  1  0.84989876  0.53341172  0.53415976  1.0

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