LiDy9S10

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296075 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

LiDy9S10

MP-ID

mp-3296075

Elements

Sites

Density

7.2037

g/cm³

Volume

412.64

Å³

Cell a

6.7259

Cell b

7.7575

Cell c

8.6672

α Angle

102.98

β Angle

97.47

γ Angle

106.77

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
10.71	8.2596	10.5	(0,0,1)
12.40	7.1390	7.7	(0,1,0)
13.98	6.3354	5.3	(0,1,-1)
14.06	6.2981	5.3	(1,0,0)
15.40	5.7537	4.4	(1,-1,0)
15.81	5.6040	3.9	(1,0,-1)
18.51	4.7932	3.3	(1,-1,1)
18.54	4.7867	2.7	(0,1,1)
19.08	4.6522	2.4	(1,-1,-1)
19.43	4.5694	2.1	(1,0,1)
21.16	4.1988	2.2	(1,1,-1)
21.52	4.1298	2.1	(0,0,2)
21.67	4.1011	1.9	(1,1,0)
21.68	4.0988	2.0	(0,1,-2)
23.16	3.8408	1.7	(1,0,-2)
24.28	3.6659	1.5	(0,2,-1)
24.29	3.6651	1.5	(1,-2,0)
24.93	3.5714	1.5	(1,-2,1)
24.95	3.5695	1.6	(0,2,0)
25.71	3.4647	1.6	(1,1,-2)
26.16	3.4068	1.3	(1,-1,2)
26.93	3.3111	1.3	(2,-1,0)
26.97	3.3058	1.3	(1,1,1)
26.97	3.3056	1.3	(1,-1,-2)

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Energy Properties

Formation Energy/atom

-2.23633

eV/atom

Energy/atom

-20.76449

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.7645

eV/atom

Volume/atom

20.63

Å³

c/a Ratio

1.2886

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

S · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1142

J/mol·K

Ω Parameter

0.5077

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.528%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6939

smaller = more stable mixing

VEC

7.550

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.633

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7789

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.498

Family

S-rich Multi-Component

Matrix Element

S · 0.500

Related Tasks

Related computation task IDs (1)

aaahfnwd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296075

Reference Citation

The crystal structure and related material properties of LiDy9S10 were obtained from the Materials Project database (MP-ID: mp-3296075, 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_LiDy9S10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.72593074
_cell_length_b   7.75749386
_cell_length_c   8.66723208
_cell_angle_alpha   102.98132497
_cell_angle_beta   97.46854831
_cell_angle_gamma   106.76557874
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiDy9S10
_chemical_formula_sum   'Li1 Dy9 S10'
_cell_volume   412.63919649
_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
  Li  Li0  1  0.00000000  0.50000000  0.00000000  1.0
  Dy  Dy1  1  0.80038935  0.60097384  0.60029455  1.0
  Dy  Dy2  1  0.60006420  0.19940154  0.20161887  1.0
  Dy  Dy3  1  0.39993580  0.80059846  0.79838113  1.0
  Dy  Dy4  1  0.60083683  0.70237525  0.20180969  1.0
  Dy  Dy5  1  0.19961065  0.39902616  0.39970545  1.0
  Dy  Dy6  1  0.39916317  0.29762475  0.79819031  1.0
  Dy  Dy7  1  0.00000000  0.00000000  0.00000000  1.0
  Dy  Dy8  1  0.20154257  0.90134324  0.40202548  1.0
  Dy  Dy9  1  0.79845743  0.09865676  0.59797452  1.0
  S  S10  1  0.70450852  0.64678669  0.90265334  1.0
  S  S11  1  0.50080765  0.25153218  0.49971236  1.0
  S  S12  1  0.70609404  0.15741193  0.90319912  1.0
  S  S13  1  0.29390596  0.84258807  0.09680088  1.0
  S  S14  1  0.49919235  0.74846782  0.50028764  1.0
  S  S15  1  0.09753264  0.45135438  0.70683899  1.0
  S  S16  1  0.29549148  0.35321331  0.09734666  1.0
  S  S17  1  0.90112709  0.05048662  0.29946587  1.0
  S  S18  1  0.09887291  0.94951338  0.70053413  1.0
  S  S19  1  0.90246736  0.54864562  0.29316101  1.0

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