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Li7(Mo3Se4)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-673706 · Space group: P1 (#1)

Basic Information

Formula
Li7(Mo3Se4)4
MP-ID
mp-673706
Elements
3
Sites
35
Density
6.0640
g/cm³
Volume
674.52
ų
Cell a
6.9898
Å
Cell b
6.9918
Å
Cell c
13.9629
Å
α Angle
94.92
°
β Angle
94.89
°
γ Angle
94.82
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
Yes
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
12.76 6.9365 100.0 (0,1,0)
12.77 6.9348 99.7 (1,0,0)
12.78 6.9255 98.4 (0,0,2)
17.23 5.1476 5.6 (0,1,-2)
17.23 5.1469 5.5 (1,-1,0)
17.23 5.1459 5.5 (1,0,-2)
24.22 3.6753 5.9 (1,1,2)
25.69 3.4682 6.5 (0,2,0)
25.69 3.4674 6.7 (2,0,0)
25.73 3.4628 6.3 (0,0,4)
27.67 3.2242 4.9 (0,2,-2)
27.68 3.2231 3.3 (2,0,-2)
27.68 3.2229 3.3 (1,-2,0)
27.68 3.2224 4.7 (2,-1,0)
27.70 3.2209 3.6 (0,1,-4)
27.70 3.2202 5.0 (1,0,-4)
29.85 2.9936 1.9 (1,2,0)
29.85 2.9932 13.4 (2,1,0)
29.87 2.9911 13.6 (0,2,2)
29.87 2.9910 1.8 (2,0,2)
29.90 2.9887 13.5 (1,0,4)
29.90 2.9885 1.8 (0,1,4)
30.07 2.9720 11.6 (1,-2,2)
30.07 2.9715 11.7 (1,1,-4)
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Energy Properties

Formation Energy/atom
-0.87502
eV/atom
Energy/atom
-16.83375
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.8338
eV/atom
Volume/atom
19.27
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.0000
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.001480
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 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
2.6552
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.535%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5871
smaller = more stable mixing
VEC
4.086
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.292
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9528
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.491
Family
Se-rich Multi-Component
Matrix Element
Se · 0.457

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-673706
Reference Citation

The crystal structure and related material properties of Li7(Mo3Se4)4 were obtained from the Materials Project database (MP-ID: mp-673706, 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(Mo3Se4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.98984300
_cell_length_b   6.99176173
_cell_length_c   13.96287237
_cell_angle_alpha   94.91652555
_cell_angle_beta   94.89296041
_cell_angle_gamma   94.82343688
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li7(Mo3Se4)4
_chemical_formula_sum   'Li7 Mo12 Se16'
_cell_volume   674.51847775
_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  0.01592725  0.98034018  0.70632901  1.0
  Li  Li1  1  0.02581089  0.59563145  0.98724073  1.0
  Li  Li2  1  0.98297166  0.42576532  0.50871310  1.0
  Li  Li3  1  0.87366700  0.09082163  0.02130186  1.0
  Li  Li4  1  0.43070577  0.01338238  0.49035847  1.0
  Li  Li5  1  0.97557083  0.02017854  0.29803292  1.0
  Li  Li6  1  0.39581954  0.02464029  0.98568066  1.0
  Mo  Mo7  1  0.58522789  0.75233708  0.22849967  1.0
  Mo  Mo8  1  0.58327664  0.75507847  0.72756622  1.0
  Mo  Mo9  1  0.24451863  0.54557050  0.20603679  1.0
  Mo  Mo10  1  0.45734210  0.58514629  0.37617749  1.0
  Mo  Mo11  1  0.24680042  0.54145776  0.70762927  1.0
  Mo  Mo12  1  0.45576918  0.58510507  0.87657580  1.0
  Mo  Mo13  1  0.54320150  0.41710283  0.12178083  1.0
  Mo  Mo14  1  0.75531953  0.45752781  0.29147090  1.0
  Mo  Mo15  1  0.54282485  0.41529350  0.62300596  1.0
  Mo  Mo16  1  0.75131466  0.45655424  0.79163159  1.0
  Mo  Mo17  1  0.41491093  0.24870134  0.26947657  1.0
  Mo  Mo18  1  0.41399825  0.24489204  0.77160813  1.0
  Se  Se19  1  0.29120448  0.87545106  0.31165663  1.0
  Se  Se20  1  0.28874928  0.87527753  0.81243166  1.0
  Se  Se21  1  0.37614153  0.71101119  0.06187462  1.0
  Se  Se22  1  0.78782815  0.78210271  0.39625823  1.0
  Se  Se23  1  0.37181851  0.70501818  0.56285634  1.0
  Se  Se24  1  0.78500955  0.79302291  0.89315343  1.0
  Se  Se25  1  0.87343942  0.62623262  0.14500695  1.0
  Se  Se26  1  0.87463654  0.62790729  0.64573326  1.0
  Se  Se27  1  0.12516434  0.37772975  0.35234829  1.0
  Se  Se28  1  0.12386196  0.36873573  0.85408692  1.0
  Se  Se29  1  0.20858498  0.21495928  0.10500104  1.0
  Se  Se30  1  0.62849565  0.29256849  0.43665931  1.0
  Se  Se31  1  0.21027882  0.20797525  0.60384069  1.0
  Se  Se32  1  0.62575532  0.29065290  0.93747595  1.0
  Se  Se33  1  0.71051981  0.12406144  0.18525714  1.0
  Se  Se34  1  0.70353516  0.12576596  0.68574259  1.0
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