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Mg3(Mo3Se4)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-676910 · Space group: P1 (#1)

Basic Information

Formula
Mg3(Mo3Se4)4
MP-ID
mp-676910
Elements
3
Sites
31
Density
6.1848
g/cm³
Volume
667.87
ų
Cell a
6.9498
Å
Cell b
6.9917
Å
Cell c
13.8682
Å
α Angle
94.30
°
β Angle
95.25
°
γ Angle
93.12
°
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
12.72 6.9587 93.4 (0,1,0)
12.82 6.9075 99.6 (1,0,0)
12.86 6.8827 100.0 (0,0,2)
17.29 5.1277 2.9 (1,0,-2)
17.38 5.1030 4.8 (0,1,-2)
17.52 5.0609 4.5 (1,-1,0)
18.65 4.7578 1.3 (1,1,0)
23.99 3.7093 5.0 (1,1,2)
25.60 3.4793 7.0 (0,2,0)
25.80 3.4537 6.6 (2,0,0)
25.89 3.4414 9.6 (0,0,4)
27.77 3.2129 2.7 (2,0,-2)
27.78 3.2109 2.6 (0,2,-2)
27.83 3.2054 4.8 (1,0,-4)
27.99 3.1883 6.3 (0,1,-4)
27.99 3.1874 4.4 (1,-2,0)
28.13 3.1726 5.2 (2,-1,0)
29.45 3.0331 12.5 (1,2,0)
29.58 3.0203 4.8 (2,1,0)
29.69 3.0092 2.0 (0,2,2)
29.88 2.9906 13.0 (0,1,4)
30.04 2.9746 14.2 (2,0,2)
30.15 2.9640 11.2 (1,1,-4)
30.41 2.9393 11.7 (2,-1,-2)
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Energy Properties

Formation Energy/atom
-0.85897
eV/atom
Energy/atom
-7.01942
eV/atom
Energy above Hull
0.0502
eV/atom
Uncorrected Energy
-6.7758
eV/atom
Volume/atom
21.54
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
0.0122
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.516
Element Family
Metalloid-Nonmetal
Solute Fraction
0.484
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9348
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.7716
J/mol·K
Ω Parameter
15.2898
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.859%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3664
smaller = more stable mixing
VEC
4.581
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.745
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8509
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.516
Family
Se-rich Multi-Component
Matrix Element
Se · 0.516

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-676910
Reference Citation

The crystal structure and related material properties of Mg3(Mo3Se4)4 were obtained from the Materials Project database (MP-ID: mp-676910, 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_Mg3(Mo3Se4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.94977700
_cell_length_b   6.99164705
_cell_length_c   13.86824128
_cell_angle_alpha   94.30119122
_cell_angle_beta   95.24694428
_cell_angle_gamma   93.11872853
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3(Mo3Se4)4
_chemical_formula_sum   'Mg3 Mo12 Se16'
_cell_volume   667.87496037
_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
  Mg  Mg0  1  0.95231400  0.04364000  0.68010200  1.0
  Mg  Mg1  1  0.04856400  0.95541000  0.32146000  1.0
  Mg  Mg2  1  0.40582300  0.97368900  0.01045300  1.0
  Mo  Mo3  1  0.58336900  0.45701000  0.87946600  1.0
  Mo  Mo4  1  0.23778700  0.41997600  0.76901600  1.0
  Mo  Mo5  1  0.45172300  0.75693100  0.79165000  1.0
  Mo  Mo6  1  0.54760100  0.24499900  0.70584300  1.0
  Mo  Mo7  1  0.75686400  0.58784200  0.72870100  1.0
  Mo  Mo8  1  0.41214300  0.54578500  0.61785700  1.0
  Mo  Mo9  1  0.58787000  0.45411000  0.38199300  1.0
  Mo  Mo10  1  0.24608700  0.41493400  0.27267500  1.0
  Mo  Mo11  1  0.45488300  0.75815800  0.29385200  1.0
  Mo  Mo12  1  0.54754500  0.23954100  0.20793900  1.0
  Mo  Mo13  1  0.75819900  0.57699900  0.22937600  1.0
  Mo  Mo14  1  0.41710400  0.54361600  0.12065200  1.0
  Se  Se15  1  0.27427200  0.62171400  0.93586900  1.0
  Se  Se16  1  0.37036200  0.13050700  0.85100000  1.0
  Se  Se17  1  0.78129000  0.78070100  0.89618400  1.0
  Se  Se18  1  0.88020200  0.28886700  0.82005900  1.0
  Se  Se19  1  0.12126000  0.71790100  0.68257900  1.0
  Se  Se20  1  0.22311100  0.21704400  0.59783200  1.0
  Se  Se21  1  0.60920200  0.87326100  0.63745100  1.0
  Se  Se22  1  0.72512200  0.37538200  0.56698600  1.0
  Se  Se23  1  0.27850400  0.62935200  0.43351700  1.0
  Se  Se24  1  0.39231600  0.12617800  0.36295200  1.0
  Se  Se25  1  0.77638600  0.78275800  0.40246100  1.0
  Se  Se26  1  0.87802200  0.28085400  0.31727000  1.0
  Se  Se27  1  0.12033000  0.71241200  0.18077200  1.0
  Se  Se28  1  0.20728900  0.22495500  0.10290200  1.0
  Se  Se29  1  0.63776100  0.87268200  0.14778300  1.0
  Se  Se30  1  0.71469500  0.36779400  0.06434600  1.0
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