LiNi9S10

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-774863 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

LiNi9S10

MP-ID

mp-774863

Elements

Sites

Density

5.2957

g/cm³

Volume

268.36

Å³

Cell a

5.9663

Cell b

6.2490

Cell c

7.9271

α Angle

101.13

β Angle

111.82

γ Angle

90.06

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Stability

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
12.30	7.1978	14.2	(0,0,1)
14.49	6.1119	10.5	(0,1,0)
16.05	5.5212	10.3	(1,0,0)
16.11	5.5021	9.9	(1,0,-1)
16.96	5.2270	11.8	(0,1,-1)
20.80	4.2702	5.3	(1,-1,0)
20.84	4.2615	4.4	(1,1,-1)
20.94	4.2431	5.1	(0,1,1)
22.55	3.9434	6.4	(1,1,0)
22.59	3.9363	5.2	(1,-1,-1)
23.74	3.7482	4.1	(1,0,1)
23.85	3.7303	6.4	(1,0,-2)
24.74	3.5989	3.6	(0,0,2)
25.78	3.4555	3.8	(1,-1,1)
25.89	3.4416	3.2	(1,1,-2)
25.98	3.4292	4.3	(0,1,-2)
29.22	3.0560	2.0	(0,2,0)
29.27	3.0508	3.0	(0,2,-1)
29.92	2.9860	100.0	(1,1,1)
29.95	2.9831	98.7	(2,0,-1)
30.02	2.9769	98.9	(1,-1,-2)
31.36	2.8523	1.5	(0,1,2)
32.33	2.7691	2.5	(1,-2,0)
32.36	2.7667	1.1	(1,2,-1)

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Energy Properties

Formation Energy/atom

-0.59484

eV/atom

Energy/atom

-5.36004

eV/atom

Energy above Hull

0.1018

eV/atom

Uncorrected Energy

-5.1085

eV/atom

Volume/atom

13.42

Å³

c/a Ratio

1.3286

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0685

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000260

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

0.1711

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.575%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4295

smaller = more stable mixing

VEC

7.550

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-41.353

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7789

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.502

Family

S-rich Multi-Component

Matrix Element

S · 0.500

Related Tasks

Related computation task IDs (2)

aaabzjum aaacynum

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774863

Reference Citation

The crystal structure and related material properties of LiNi9S10 were obtained from the Materials Project database (MP-ID: mp-774863, 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_LiNi9S10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.96631800
_cell_length_b   6.24901210
_cell_length_c   7.92710867
_cell_angle_alpha   101.12953930
_cell_angle_beta   111.81943784
_cell_angle_gamma   90.05710313
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNi9S10
_chemical_formula_sum   'Li1 Ni9 S10'
_cell_volume   268.35781380
_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  0.00000000  0.50000000  1.0
  Ni  Ni1  1  0.09695400  0.70712200  0.69817200  1.0
  Ni  Ni2  1  0.19514100  0.39601200  0.89322400  1.0
  Ni  Ni3  1  0.40089000  0.80541800  0.30574100  1.0
  Ni  Ni4  1  0.59911000  0.19458200  0.69425900  1.0
  Ni  Ni5  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni6  1  0.69684800  0.89668500  0.89970100  1.0
  Ni  Ni7  1  0.80485900  0.60398800  0.10677600  1.0
  Ni  Ni8  1  0.90304600  0.29287800  0.30182800  1.0
  Ni  Ni9  1  0.30315200  0.10331500  0.10029900  1.0
  S  S10  1  0.47856900  0.54305500  0.80350200  1.0
  S  S11  1  0.70815800  0.84559900  0.60797700  1.0
  S  S12  1  0.87624400  0.36610500  0.59697700  1.0
  S  S13  1  0.31971000  0.04615400  0.80614800  1.0
  S  S14  1  0.12375600  0.63389500  0.40302300  1.0
  S  S15  1  0.08073000  0.74959200  0.00132900  1.0
  S  S16  1  0.29184200  0.15440100  0.39202300  1.0
  S  S17  1  0.52143100  0.45694500  0.19649800  1.0
  S  S18  1  0.68029000  0.95384600  0.19385200  1.0
  S  S19  1  0.91927000  0.25040800  0.99867100  1.0

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