Li9(NbS2)14

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-767218 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li9(NbS2)14

MP-ID

mp-767218

Elements

Sites

Density

4.2128

g/cm³

Volume

891.20

Å³

Cell a

5.8445

Cell b

12.1783

Cell c

13.3321

α Angle

104.23

β Angle

90.03

γ Angle

103.87

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Triclinic P

Stability

Yes

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
13.73	6.4487	100.0	(0,0,2)
27.67	3.2244	2.0	(0,0,4)
30.56	2.9249	6.7	(1,3,-1)
30.57	2.9244	6.7	(1,-4,1)
30.59	2.9222	6.7	(2,-1,0)
31.36	2.8525	2.5	(1,3,-2)
31.36	2.8524	2.6	(1,3,0)
31.36	2.8522	2.6	(1,-4,0)
31.37	2.8518	2.6	(1,-4,2)
31.39	2.8503	2.7	(2,-1,-1)
31.39	2.8497	2.6	(2,-1,1)
33.64	2.6638	10.0	(1,3,-3)
33.65	2.6637	10.0	(1,-4,-1)
33.65	2.6636	10.0	(1,3,1)
33.65	2.6631	10.0	(1,-4,3)
33.67	2.6621	10.0	(2,-1,-2)
33.68	2.6613	10.0	(2,-1,2)
37.18	2.4184	1.2	(1,3,-4)
37.18	2.4184	1.2	(1,-4,-2)
37.18	2.4181	1.3	(1,3,2)
37.19	2.4177	1.3	(1,-4,4)
37.20	2.4173	1.3	(2,-1,-3)
37.21	2.4163	1.2	(2,-1,3)
41.69	2.1665	11.3	(1,-4,-3)

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Energy Properties

Formation Energy/atom

-1.52931

eV/atom

Energy/atom

-6.91060

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.0336

eV/atom

Volume/atom

17.47

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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 · 0.549

Element Family

Metalloid-Nonmetal

Solute Fraction

0.451

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9902

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2324

J/mol·K

Ω Parameter

0.1131

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.348%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6414

smaller = more stable mixing

VEC

4.843

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-76.302

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9013

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.543

Family

S-rich Multi-Component

Matrix Element

S · 0.549

Related Tasks

Related computation task IDs (2)

aaabzfmj aaagaafh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-767218

Reference Citation

The crystal structure and related material properties of Li9(NbS2)14 were obtained from the Materials Project database (MP-ID: mp-767218, 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

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Li9(NbS2)14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84447682
_cell_length_b   12.17833848
_cell_length_c   13.33206332
_cell_angle_alpha   104.22731822
_cell_angle_beta   90.02556451
_cell_angle_gamma   103.87413977
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li9(NbS2)14
_chemical_formula_sum   'Li9 Nb14 S28'
_cell_volume   891.20271682
_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  0.57042816  0.64224755  0.99993635  1.0
  Li  Li1  1  0.07525520  0.64844686  0.50006944  1.0
  Li  Li2  1  0.42957184  0.35775245  0.00006365  1.0
  Li  Li3  1  0.50000000  0.50000000  0.50000000  1.0
  Li  Li4  1  0.92474480  0.35155314  0.49993056  1.0
  Li  Li5  1  0.28658075  0.07162288  0.00000448  1.0
  Li  Li6  1  0.71341925  0.92837712  -0.00000448  1.0
  Li  Li7  1  0.78494122  0.06959615  0.49975939  1.0
  Li  Li8  1  0.21505878  0.93040385  0.50024061  1.0
  Nb  Nb9  1  0.03414884  0.57147980  0.24901741  1.0
  Nb  Nb10  1  0.53566279  0.57160089  0.74979896  1.0
  Nb  Nb11  1  0.46433721  0.42839911  0.25020104  1.0
  Nb  Nb12  1  0.89185370  0.28554007  0.24909579  1.0
  Nb  Nb13  1  0.96585116  0.42852020  0.75098259  1.0
  Nb  Nb14  1  0.39031686  0.28551469  0.74915407  1.0
  Nb  Nb15  1  0.32064906  0.14312796  0.25075889  1.0
  Nb  Nb16  1  0.74997219  -0.00004257  0.24979608  1.0
  Nb  Nb17  1  0.82330070  0.14363306  0.75112430  1.0
  Nb  Nb18  1  0.25002781  0.00004257  0.75020392  1.0
  Nb  Nb19  1  0.17669930  0.85636694  0.24887570  1.0
  Nb  Nb20  1  0.60968314  0.71448531  0.25084593  1.0
  Nb  Nb21  1  0.67935094  0.85687204  0.74924111  1.0
  Nb  Nb22  1  0.10814630  0.71445993  0.75090421  1.0
  S  S23  1  0.35139795  0.53711822  0.12930407  1.0
  S  S24  1  0.38639228  0.60642220  0.37113308  1.0
  S  S25  1  0.78068486  0.39426733  0.12947376  1.0
  S  S26  1  0.81559966  0.46347460  0.37220536  1.0
  S  S27  1  0.18440034  0.53652540  0.62779464  1.0
  S  S28  1  0.21931514  0.60573267  0.87052624  1.0
  S  S29  1  0.20784908  0.25120642  0.12893331  1.0
  S  S30  1  0.24265852  0.32001766  0.37129580  1.0
  S  S31  1  0.64860205  0.46288178  0.87069593  1.0
  S  S32  1  0.61360772  0.39357780  0.62886692  1.0
  S  S33  1  0.63677115  0.10855439  0.12876892  1.0
  S  S34  1  0.07658039  0.32049295  0.87104112  1.0
  S  S35  1  0.67100060  0.17709069  0.37083533  1.0
  S  S36  1  0.04183586  0.25064637  0.62859902  1.0
  S  S37  1  0.06611914  0.96523227  0.12854276  1.0
  S  S38  1  0.10100349  0.03462153  0.37099734  1.0
  S  S39  1  0.47132146  0.10862368  0.62920337  1.0
  S  S40  1  0.50610438  0.17790172  0.87105347  1.0
  S  S41  1  0.49389562  0.82209828  0.12894653  1.0
  S  S42  1  0.93388086  0.03476773  0.87145724  1.0
  S  S43  1  0.89899651  0.96537847  0.62900266  1.0
  S  S44  1  0.52867854  0.89137632  0.37079663  1.0
  S  S45  1  0.92341961  0.67950705  0.12895888  1.0
  S  S46  1  0.95816414  0.74935363  0.37140098  1.0
  S  S47  1  0.32899940  0.82290931  0.62916467  1.0
  S  S48  1  0.36322885  0.89144561  0.87123108  1.0
  S  S49  1  0.75734148  0.67998234  0.62870420  1.0
  S  S50  1  0.79215092  0.74879358  0.87106669  1.0

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