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U3Si

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-956 · Space group: I4/mcm (#140)

Basic Information

Formula
U3Si
MP-ID
mp-956
Elements
2
Sites
8
Density
16.1715
g/cm³
Volume
152.42
ų
Cell a
6.0095
Å
Cell b
6.0095
Å
Cell c
6.0030
Å
α Angle
120.35
°
β Angle
120.35
°
γ Angle
89.42
°
Space Group
I4/mcm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
20.80 4.2706 33.7 (1,1,-1)
21.01 4.2279 38.0 (1,-1,0)
21.05 4.2207 37.9 (0,0,1)
29.73 3.0046 12.5 (2,0,-1)
29.73 3.0046 12.5 (0,2,-1)
29.75 3.0027 12.5 (1,1,0)
29.77 3.0013 12.5 (1,1,-2)
29.91 2.9870 10.4 (1,-1,1)
29.91 2.9870 10.4 (1,-1,-1)
35.17 2.5516 5.9 (2,-1,0)
35.17 2.5516 5.9 (1,-2,0)
35.18 2.5513 5.9 (1,-2,1)
35.18 2.5513 5.9 (2,-1,-1)
35.21 2.5486 5.9 (1,0,1)
35.21 2.5486 5.9 (0,1,1)
35.22 2.5480 6.0 (0,1,-2)
35.22 2.5480 6.0 (1,0,-2)
36.71 2.4481 100.0 (2,0,0)
36.71 2.4481 100.0 (0,2,0)
36.72 2.4473 99.9 (0,2,-2)
36.72 2.4473 99.9 (2,0,-2)
42.33 2.1353 73.6 (2,2,-2)
42.78 2.1140 60.7 (2,-2,0)
42.85 2.1104 60.3 (0,0,2)
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Energy Properties

Formation Energy/atom
-0.26823
eV/atom
Energy/atom
-62.41820
eV/atom
Energy above Hull
0.0021
eV/atom
Uncorrected Energy
-62.4182
eV/atom
Volume/atom
19.05
ų
c/a Ratio
0.9989

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
3.4374
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.022550
μB/ų

Elastic Properties

KVRH
141.244
GPa
GVRH
69.262
GPa
Young's Modulus E
178.594
GPa
Poisson Ratio ν
0.289
Pugh Ratio K/G
2.039
Vickers Hardness Est.
7.367
GPa
Ductility
Brittle
Anisotropy
4.983
Lame λ
95.069
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
U · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.250

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.720
Family
Binary Alloy
Matrix Element
U · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
4.9830
Homogeneous Poisson ν
0.2890
Debye Temperature
766.2
K
Sound Velocity
2,308.5
m/s
Homogeneity
0.2890

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-956
Reference Citation

The crystal structure and related material properties of U3Si were obtained from the Materials Project database (MP-ID: mp-956, 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_U3Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.00945098
_cell_length_b   6.00944873
_cell_length_c   6.00296366
_cell_angle_alpha   120.35359780
_cell_angle_beta   120.35353262
_cell_angle_gamma   89.42418020
_symmetry_Int_Tables_number   1
_chemical_formula_structural   U3Si
_chemical_formula_sum   'U6 Si2'
_cell_volume   152.41682621
_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  0.74997832  0.24997734  0.50006908  1.0
  U  U1  1  0.25002529  0.75002405  0.49993908  1.0
  U  U2  1  0.22131624  0.72131528  0.94270176  1.0
  U  U3  1  0.77869027  0.27868939  0.05730349  1.0
  U  U4  1  0.72154130  0.77845115  0.49999460  1.0
  U  U5  1  0.27845036  0.22154219  0.49999427  1.0
  Si  Si6  1  0.74993139  0.75006782  0.99999824  1.0
  Si  Si7  1  0.25006683  0.24993277  0.99999847  1.0
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