Basic Information
Formula
YSi
MP-ID
mp-9972
Elements
2
Sites
4
Density
4.4747
g/cm³
Volume
86.83
ų
Cell a
3.8337
Å
Cell b
4.2866
Å
Cell c
5.7019
Å
α Angle
112.08
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 22.38 | 3.9722 | 18.2 | (0,1,0) |
| 28.77 | 3.1030 | 42.5 | (1,0,1) |
| 32.46 | 2.7585 | 100.0 | (1,1,0) |
| 32.91 | 2.7215 | 24.6 | (0,1,1) |
| 32.91 | 2.7215 | 24.6 | (0,1,-2) |
| 33.93 | 2.6419 | 27.6 | (0,0,2) |
| 40.66 | 2.2192 | 38.3 | (1,1,1) |
| 41.51 | 2.1754 | 13.6 | (1,0,2) |
| 42.16 | 2.1433 | 24.3 | (0,2,-1) |
| 47.43 | 1.9168 | 17.1 | (2,0,0) |
| 51.84 | 1.7635 | 8.1 | (1,2,0) |
| 51.84 | 1.7635 | 8.1 | (1,2,-2) |
| 53.05 | 1.7263 | 3.6 | (2,1,0) |
| 53.96 | 1.6992 | 7.4 | (1,1,2) |
| 53.96 | 1.6992 | 7.4 | (1,1,-3) |
| 55.18 | 1.6644 | 6.6 | (0,2,1) |
| 55.18 | 1.6644 | 6.6 | (0,2,-3) |
| 57.59 | 1.6004 | 9.3 | (1,0,3) |
| 58.93 | 1.5671 | 17.6 | (2,1,1) |
| 59.59 | 1.5515 | 10.4 | (2,0,2) |
| 60.65 | 1.5268 | 4.3 | (1,2,1) |
| 60.65 | 1.5268 | 4.3 | (1,2,-3) |
| 65.31 | 1.4288 | 12.8 | (2,2,-1) |
| 65.56 | 1.4239 | 12.5 | (0,1,3) |
Energy Properties
Formation Energy/atom
-0.89823
eV/atom
Energy/atom
-15.44191
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.4419
eV/atom
Volume/atom
21.71
ų
c/a Ratio
1.4873
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0004
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
89.203
GPa
GVRH
65.637
GPa
Young's Modulus E
158.127
GPa
Poisson Ratio ν
0.205
Pugh Ratio K/G
1.359
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.447
Lame λ
45.445
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Y · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.624
Family
Binary Alloy
Matrix Element
Y · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9972
Reference Citation
The crystal structure and related material properties of YSi were obtained from the Materials Project database (MP-ID: mp-9972, 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_YSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83365494
_cell_length_b 4.28659803
_cell_length_c 5.70192882
_cell_angle_alpha 112.07933101
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSi
_chemical_formula_sum 'Y2 Si2'
_cell_volume 86.83003973
_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
Y Y0 1 0.25000000 0.85937018 0.71874236 1.0
Y Y1 1 0.75000000 0.14062982 0.28125764 1.0
Si Si2 1 0.25000000 0.57552238 0.15104576 1.0
Si Si3 1 0.75000000 0.42447762 0.84895424 1.0
