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U2Si4Mo3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-9236 · Space group: P2_1/c (#14)

Basic Information

Formula
U2Si4Mo3
MP-ID
mp-9236
Elements
3
Sites
18
Density
9.5925
g/cm³
Volume
303.36
ų
Cell a
6.9313
Å
Cell b
6.7256
Å
Cell c
6.8999
Å
α Angle
70.58
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic 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
13.61 6.5075 6.9 (0,0,1)
18.70 4.7443 46.7 (1,0,1)
18.97 4.6794 14.7 (1,1,0)
20.48 4.3366 16.3 (1,1,1)
25.71 3.4657 10.4 (2,0,0)
26.04 3.4221 10.1 (1,1,-1)
26.87 3.3184 21.9 (0,2,1)
27.41 3.2537 34.8 (0,0,2)
28.14 3.1715 15.1 (0,2,0)
29.19 3.0589 9.9 (2,0,1)
29.34 3.0442 12.9 (1,1,2)
29.37 3.0413 32.3 (2,1,0)
29.85 2.9930 38.8 (1,2,1)
30.35 2.9454 28.2 (1,0,2)
30.39 2.9409 32.1 (2,1,1)
31.01 2.8840 26.3 (1,2,0)
32.21 2.7795 8.6 (0,2,2)
34.48 2.6008 63.6 (2,1,-1)
34.77 2.5798 66.8 (1,2,2)
35.37 2.5380 7.6 (0,2,-1)
37.11 2.4228 100.0 (2,1,2)
37.33 2.4088 29.0 (1,1,-2)
37.52 2.3968 26.9 (2,2,1)
37.75 2.3832 92.2 (1,2,-1)
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Energy Properties

Formation Energy/atom
-0.49386
eV/atom
Energy/atom
-30.84887
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-30.8489
eV/atom
Volume/atom
16.85
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
8.4183
μB
Mag. Ordering
FiM
Mag. Sites
10
Magnetization/Volume
0.027750
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.444
Element Family
Metalloid-Nonmetal
Solute Fraction
0.556
Interstitial Fraction
0.444

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0609
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.8200
J/mol·K
Ω Parameter
1.0058
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.294%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2860
smaller = more stable mixing
VEC
4.857
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-17.778
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9656
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.450
Family
Si-rich Multi-Component
Matrix Element
Si · 0.444

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-9236
Reference Citation

The crystal structure and related material properties of U2Si4Mo3 were obtained from the Materials Project database (MP-ID: mp-9236, 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_U2Si4Mo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.93132736
_cell_length_b   6.72562997
_cell_length_c   6.89994075
_cell_angle_alpha   70.58239875
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   U2Si4Mo3
_chemical_formula_sum   'U4 Si8 Mo6'
_cell_volume   303.36254571
_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
  U  U0  1  0.66555459  0.44129474  0.18839405  1.0
  U  U1  1  0.16555459  0.05870526  0.81160595  1.0
  U  U2  1  0.33444541  0.55870526  0.81160595  1.0
  U  U3  1  0.83444541  0.94129474  0.18839405  1.0
  Si  Si4  1  0.86667105  0.13123576  0.50322422  1.0
  Si  Si5  1  0.36667105  0.36876424  0.49677578  1.0
  Si  Si6  1  0.13332895  0.86876424  0.49677578  1.0
  Si  Si7  1  0.63332895  0.63123576  0.50322422  1.0
  Si  Si8  1  0.54335332  0.87363201  0.90787148  1.0
  Si  Si9  1  0.04335332  0.62636799  0.09212852  1.0
  Si  Si10  1  0.95664668  0.37363201  0.90787148  1.0
  Si  Si11  1  0.45664668  0.12636799  0.09212852  1.0
  Mo  Mo12  1  0.66488982  0.25374914  0.75730229  1.0
  Mo  Mo13  1  0.16488982  0.24625086  0.24269771  1.0
  Mo  Mo14  1  0.50000000  -0.00000000  0.50000000  1.0
  Mo  Mo15  1  0.00000000  0.50000000  0.50000000  1.0
  Mo  Mo16  1  0.33511018  0.74625086  0.24269771  1.0
  Mo  Mo17  1  0.83511018  0.75374914  0.75730229  1.0
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