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Mg(Mo3Se4)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-675743 · Space group: P1 (#1)

Basic Information

Formula
Mg(Mo3Se4)2
MP-ID
mp-675743
Elements
3
Sites
30
Density
6.4073
g/cm³
Volume
638.39
ų
Cell a
6.8320
Å
Cell b
6.8572
Å
Cell c
13.6960
Å
α Angle
93.24
°
β Angle
93.17
°
γ Angle
93.38
°
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
12.96 6.8330 98.5 (0,1,0)
12.97 6.8253 99.3 (0,0,2)
13.00 6.8083 100.0 (1,0,0)
17.81 4.9805 5.0 (0,1,-2)
17.81 4.9803 4.9 (1,-1,0)
17.85 4.9685 4.8 (1,0,-2)
18.92 4.6904 1.6 (0,1,2)
18.94 4.6844 1.7 (1,0,2)
18.96 4.6795 1.6 (1,1,0)
22.09 4.0244 1.3 (1,-1,2)
22.10 4.0219 1.3 (1,-1,-2)
22.14 4.0151 1.8 (1,1,-2)
23.92 3.7207 6.8 (1,1,2)
26.08 3.4165 11.0 (0,2,0)
26.11 3.4126 10.1 (0,0,4)
26.18 3.4042 10.4 (2,0,0)
28.49 3.1327 4.5 (1,-2,0)
28.51 3.1311 4.5 (0,2,-2)
28.53 3.1289 5.0 (0,1,-4)
28.56 3.1256 4.0 (2,-1,0)
28.56 3.1254 4.5 (1,0,-4)
28.61 3.1205 5.6 (2,0,-2)
29.94 2.9844 13.0 (0,2,2)
29.96 2.9824 6.1 (0,1,4)
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Energy Properties

Formation Energy/atom
-0.83050
eV/atom
Energy/atom
-7.14195
eV/atom
Energy above Hull
0.0603
eV/atom
Uncorrected Energy
-6.8902
eV/atom
Volume/atom
21.28
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
0.0120
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 · 0.533
Element Family
Metalloid-Nonmetal
Solute Fraction
0.467
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8823
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.3355
J/mol·K
Ω Parameter
20.5239
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.266%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3262
smaller = more stable mixing
VEC
4.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.530
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8031
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.533
Family
Se-rich Multi-Component
Matrix Element
Se · 0.533

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-675743
Reference Citation

The crystal structure and related material properties of Mg(Mo3Se4)2 were obtained from the Materials Project database (MP-ID: mp-675743, 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_Mg(Mo3Se4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.83197900
_cell_length_b   6.85717126
_cell_length_c   13.69604376
_cell_angle_alpha   93.23755843
_cell_angle_beta   93.17031163
_cell_angle_gamma   93.37631258
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg(Mo3Se4)2
_chemical_formula_sum   'Mg2 Mo12 Se16'
_cell_volume   638.38949032
_cell_formula_units_Z   2
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  0.04684900  0.88826500  0.52719900  1.0
  Mg  Mg1  1  0.88836200  0.05473400  0.02286400  1.0
  Mo  Mo2  1  0.58248300  0.76362400  0.22573300  1.0
  Mo  Mo3  1  0.58385600  0.76642000  0.72727100  1.0
  Mo  Mo4  1  0.45218800  0.58240800  0.38329400  1.0
  Mo  Mo5  1  0.23487900  0.54608300  0.20815200  1.0
  Mo  Mo6  1  0.45216100  0.58477100  0.88107100  1.0
  Mo  Mo7  1  0.23460800  0.54549200  0.70853200  1.0
  Mo  Mo8  1  0.76268500  0.45502500  0.29175400  1.0
  Mo  Mo9  1  0.54635100  0.41750500  0.11679800  1.0
  Mo  Mo10  1  0.76483300  0.45078600  0.79245600  1.0
  Mo  Mo11  1  0.54595300  0.41280700  0.61808000  1.0
  Mo  Mo12  1  0.41170600  0.23528400  0.27383000  1.0
  Mo  Mo13  1  0.41368800  0.23117100  0.77285700  1.0
  Se  Se14  1  0.26612100  0.87044700  0.31368100  1.0
  Se  Se15  1  0.26784700  0.86935900  0.81153700  1.0
  Se  Se16  1  0.37577200  0.72978700  0.06350300  1.0
  Se  Se17  1  0.77872600  0.78761500  0.39027800  1.0
  Se  Se18  1  0.38313300  0.73370900  0.56359100  1.0
  Se  Se19  1  0.78900700  0.78153900  0.88861900  1.0
  Se  Se20  1  0.87084100  0.62571300  0.13205600  1.0
  Se  Se21  1  0.87025100  0.62414900  0.63415100  1.0
  Se  Se22  1  0.12707800  0.37686600  0.36646100  1.0
  Se  Se23  1  0.12858300  0.37091800  0.86529900  1.0
  Se  Se24  1  0.22010400  0.21445600  0.10686500  1.0
  Se  Se25  1  0.62243600  0.26948800  0.43522200  1.0
  Se  Se26  1  0.21244800  0.21790400  0.60849700  1.0
  Se  Se27  1  0.62174700  0.26578700  0.93479700  1.0
  Se  Se28  1  0.73209000  0.12699300  0.19054800  1.0
  Se  Se29  1  0.73121200  0.12859500  0.68715400  1.0
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