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Li7(Mo3S4)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-677108 · Space group: P1 (#1)

Basic Information

Formula
Li7(Mo3S4)4
MP-ID
mp-677108
Elements
3
Sites
35
Density
4.8365
g/cm³
Volume
588.10
ų
Cell a
6.6577
Å
Cell b
6.6821
Å
Cell c
13.3695
Å
α Angle
95.02
°
β Angle
94.24
°
γ Angle
95.13
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
13.34 6.6364 100.0 (0,0,2)
13.36 6.6253 97.7 (0,1,0)
13.40 6.6084 99.9 (1,0,0)
18.00 4.9281 7.0 (0,1,-2)
18.02 4.9225 7.1 (1,-1,0)
18.15 4.8885 6.1 (1,0,-2)
19.72 4.5009 1.9 (1,0,2)
19.81 4.4812 2.0 (0,1,2)
19.87 4.4681 2.1 (1,1,0)
25.33 3.5166 8.6 (1,1,2)
28.96 3.0830 8.2 (0,2,-2)
29.01 3.0780 8.3 (2,-1,0)
29.10 3.0685 8.5 (1,0,-4)
32.46 2.7580 14.9 (2,-1,2)
32.68 2.7403 15.0 (1,2,-2)
32.68 2.7400 15.0 (1,-1,-4)
35.58 2.5234 9.5 (1,1,4)
35.66 2.5179 9.8 (2,1,2)
35.68 2.5163 10.1 (1,2,2)
36.46 2.4640 6.1 (0,2,-4)
36.51 2.4613 5.3 (2,-2,0)
36.77 2.4443 5.8 (2,0,-4)
38.91 2.3145 17.0 (2,-2,2)
39.15 2.3008 16.7 (1,2,-4)
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Energy Properties

Formation Energy/atom
-1.12891
eV/atom
Energy/atom
-7.12059
eV/atom
Energy above Hull
0.0042
eV/atom
Uncorrected Energy
-14.1335
eV/atom
Volume/atom
16.80
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0046
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.457
Element Family
Metalloid-Nonmetal
Solute Fraction
0.543
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0467
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7025
J/mol·K
Ω Parameter
0.2177
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.652%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5976
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-50.428
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9528
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.488
Family
S-rich Multi-Component
Matrix Element
S · 0.457

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-677108
Reference Citation

The crystal structure and related material properties of Li7(Mo3S4)4 were obtained from the Materials Project database (MP-ID: mp-677108, 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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Li7(Mo3S4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.65767575
_cell_length_b   6.68205940
_cell_length_c   13.36947678
_cell_angle_alpha   95.02086658
_cell_angle_beta   94.24085807
_cell_angle_gamma   95.13205181
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li7(Mo3S4)4
_chemical_formula_sum   'Li7 Mo12 S16'
_cell_volume   588.10244498
_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  0.05192486  0.09497033  0.43879826  1.0
  Li  Li1  1  0.38840909  0.95951780  0.00994363  1.0
  Li  Li2  1  0.56958449  0.01391321  0.49323907  1.0
  Li  Li3  1  0.91761047  0.13855633  0.97111394  1.0
  Li  Li4  1  0.97887196  0.61004281  0.51702696  1.0
  Li  Li5  1  0.97860649  0.01445980  0.70969124  1.0
  Li  Li6  1  0.97437169  0.01395044  0.19843665  1.0
  Mo  Mo7  1  0.23690488  0.40936965  0.77467417  1.0
  Mo  Mo8  1  0.23654692  0.41272453  0.27333914  1.0
  Mo  Mo9  1  0.45529045  0.76410042  0.79660541  1.0
  Mo  Mo10  1  0.41339922  0.54162395  0.61898151  1.0
  Mo  Mo11  1  0.45516205  0.76362073  0.29411732  1.0
  Mo  Mo12  1  0.41122270  0.54335091  0.11680058  1.0
  Mo  Mo13  1  0.58922966  0.45655055  0.88487058  1.0
  Mo  Mo14  1  0.54635536  0.23269701  0.70725543  1.0
  Mo  Mo15  1  0.58834544  0.45451138  0.38197116  1.0
  Mo  Mo16  1  0.54573911  0.23565140  0.20457751  1.0
  Mo  Mo17  1  0.76465126  0.58767326  0.72971894  1.0
  Mo  Mo18  1  0.76643234  0.58889786  0.22629432  1.0
  S  S19  1  0.13175830  0.70705426  0.69052120  1.0
  S  S20  1  0.13389183  0.70720079  0.18864314  1.0
  S  S21  1  0.28628618  0.61755085  0.93626055  1.0
  S  S22  1  0.21719319  0.20783838  0.60785061  1.0
  S  S23  1  0.29124060  0.62429449  0.43622875  1.0
  S  S24  1  0.21161774  0.21232290  0.10558305  1.0
  S  S25  1  0.37779816  0.13026806  0.85691832  1.0
  S  S26  1  0.37360645  0.12815652  0.35514439  1.0
  S  S27  1  0.62615876  0.86810906  0.64700799  1.0
  S  S28  1  0.62444430  0.87078046  0.14361439  1.0
  S  S29  1  0.78331520  0.78845703  0.89382143  1.0
  S  S30  1  0.71239590  0.37175367  0.56401551  1.0
  S  S31  1  0.79027794  0.79186507  0.39332315  1.0
  S  S32  1  0.71592432  0.37789238  0.06584554  1.0
  S  S33  1  0.87085317  0.28968075  0.81267088  1.0
  S  S34  1  0.87057953  0.28858795  0.31159528  1.0
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