Basic Information
Formula
YAlSi
MP-ID
mp-31080
Elements
3
Sites
6
Density
4.0734
g/cm³
Volume
117.38
ų
Cell a
3.9803
Å
Cell b
5.5392
Å
Cell c
5.7050
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
111.06
°
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 |
|---|---|---|---|
| 17.15 | 5.1693 | 18.7 | (0,1,0) |
| 23.22 | 3.8307 | 16.4 | (0,1,1) |
| 23.96 | 3.7145 | 6.4 | (1,0,0) |
| 23.96 | 3.7145 | 6.4 | (1,-1,0) |
| 28.68 | 3.1128 | 100.0 | (1,0,1) |
| 31.36 | 2.8525 | 35.9 | (0,0,2) |
| 34.42 | 2.6053 | 41.8 | (1,1,0) |
| 34.42 | 2.6053 | 41.8 | (1,-2,0) |
| 34.71 | 2.5847 | 1.4 | (0,2,0) |
| 35.96 | 2.4975 | 44.0 | (0,1,2) |
| 37.97 | 2.3699 | 26.5 | (1,1,1) |
| 37.97 | 2.3699 | 26.5 | (1,-2,1) |
| 38.23 | 2.3543 | 55.3 | (0,2,1) |
| 39.85 | 2.2624 | 56.4 | (1,0,2) |
| 45.58 | 1.9901 | 30.8 | (2,-1,0) |
| 47.25 | 1.9237 | 18.2 | (1,1,2) |
| 47.47 | 1.9153 | 2.7 | (0,2,2) |
| 49.05 | 1.8572 | 1.3 | (2,0,0) |
| 49.05 | 1.8572 | 1.3 | (2,-2,0) |
| 49.69 | 1.8349 | 2.6 | (1,2,0) |
| 51.18 | 1.7847 | 2.0 | (0,1,3) |
| 51.77 | 1.7660 | 1.9 | (2,0,1) |
| 51.77 | 1.7660 | 1.9 | (2,-2,1) |
| 53.15 | 1.7231 | 2.0 | (0,3,0) |
Energy Properties
Formation Energy/atom
-0.66866
eV/atom
Energy/atom
-12.60848
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.6085
eV/atom
Volume/atom
19.56
ų
c/a Ratio
1.4333
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
87.972
GPa
GVRH
63.155
GPa
Young's Modulus E
152.881
GPa
Poisson Ratio ν
0.210
Pugh Ratio K/G
1.393
Vickers Hardness Est.
12.341
GPa
Ductility
Ductile
Anisotropy
0.234
Lame λ
45.869
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Y · 0.333
Element Family
4d-TM
Solute Fraction
0.667
Interstitial Fraction
0.333
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2340
Homogeneous Poisson ν
0.2100
Debye Temperature
480.7
K
Sound Velocity
4,351.8
m/s
Homogeneity
0.2100
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31080
Reference Citation
The crystal structure and related material properties of YAlSi were obtained from the Materials Project database (MP-ID: mp-31080, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_YAlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98024695
_cell_length_b 5.53916600
_cell_length_c 5.70503156
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.05610560
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAlSi
_chemical_formula_sum 'Y2 Al2 Si2'
_cell_volume 117.38178293
_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 0.69480264 0.38960528 0.25000000 1.0
Y Y1 1 0.30519736 0.61039472 0.75000000 1.0
Al Al2 1 -0.00000000 -0.00000000 0.50000000 1.0
Al Al3 1 -0.00000000 -0.00000000 0.00000000 1.0
Si Si4 1 0.59830685 0.19661370 0.75000000 1.0
Si Si5 1 0.40169315 0.80338630 0.25000000 1.0
