USi2
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-980 · Space group: P6/mmm (#191)
Basic Information
Formula
USi2
MP-ID
mp-980
Elements
2
Sites
3
Density
8.8941
g/cm³
Volume
54.93
ų
Cell a
4.0506
Å
Cell b
4.0506
Å
Cell c
3.8657
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.01 | 3.8657 | 28.7 | (0,0,0,1) |
| 25.39 | 3.5079 | 96.1 | (1,0,-1,0) |
| 34.53 | 2.5978 | 100.0 | (1,0,-1,1) |
| 34.53 | 2.5978 | 50.0 | (0,1,-1,1) |
| 44.75 | 2.0253 | 45.2 | (2,-1,-1,0) |
| 47.01 | 1.9328 | 13.1 | (0,0,0,2) |
| 50.90 | 1.7940 | 7.8 | (2,-1,-1,1) |
| 50.90 | 1.7940 | 15.5 | (1,1,-2,1) |
| 52.15 | 1.7540 | 14.6 | (2,0,-2,0) |
| 54.18 | 1.6929 | 26.2 | (1,0,-1,2) |
| 57.72 | 1.5972 | 23.5 | (2,0,-2,1) |
| 57.72 | 1.5972 | 11.7 | (0,2,-2,1) |
| 66.92 | 1.3983 | 9.4 | (2,-1,-1,2) |
| 66.92 | 1.3983 | 18.8 | (1,1,-2,2) |
| 71.10 | 1.3259 | 4.1 | (3,-1,-2,0) |
| 71.10 | 1.3259 | 8.1 | (2,1,-3,0) |
| 72.82 | 1.2989 | 11.5 | (2,0,-2,2) |
| 73.49 | 1.2886 | 1.4 | (0,0,0,3) |
| 75.86 | 1.2542 | 11.0 | (3,-1,-2,1) |
| 75.86 | 1.2542 | 22.1 | (2,1,-3,1) |
| 79.19 | 1.2095 | 10.0 | (1,0,-1,3) |
| 79.19 | 1.2095 | 5.0 | (0,1,-1,3) |
| 82.49 | 1.1693 | 5.5 | (3,0,-3,0) |
| 82.49 | 1.1693 | 2.8 | (0,3,-3,0) |
Energy Properties
Formation Energy/atom
-0.38811
eV/atom
Energy/atom
-32.88463
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-32.8846
eV/atom
Volume/atom
18.31
ų
c/a Ratio
0.9543
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.3008
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.041890
μB/ų
Elastic Properties
KVRH
120.789
GPa
GVRH
64.110
GPa
Young's Modulus E
163.418
GPa
Poisson Ratio ν
0.275
Pugh Ratio K/G
1.884
Vickers Hardness Est.
7.870
GPa
Ductility
Brittle
Anisotropy
1.563
Lame λ
78.049
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.667
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.623
Family
Binary Alloy
Matrix Element
Si · 0.667
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.5630
Homogeneous Poisson ν
0.2750
Debye Temperature
586.2
K
Sound Velocity
2,989.4
m/s
Homogeneity
0.2750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-980
Reference Citation
The crystal structure and related material properties of USi2 were obtained from the Materials Project database (MP-ID: mp-980, 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
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_USi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05058503
_cell_length_b 4.05058454
_cell_length_c 3.86564727
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000394
_symmetry_Int_Tables_number 1
_chemical_formula_structural USi2
_chemical_formula_sum 'U1 Si2'
_cell_volume 54.92730507
_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
U U0 1 -0.00000000 0.00000000 0.00000000 1.0
Si Si1 1 0.66666700 0.33333300 0.50000000 1.0
Si Si2 1 0.33333300 0.66666700 0.50000000 1.0
