Basic Information
Formula
YCuSi
MP-ID
mp-8126
Elements
3
Sites
6
Density
5.3789
g/cm³
Volume
111.47
ų
Cell a
4.0980
Å
Cell b
4.0980
Å
Cell c
7.6645
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
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 19)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 25.09 | 3.5489 | 10.2 | (1,0,-1,0) |
| 27.70 | 3.2205 | 11.0 | (1,0,-1,1) |
| 34.44 | 2.6039 | 100.0 | (1,0,-1,2) |
| 43.65 | 2.0735 | 3.3 | (1,0,-1,3) |
| 44.20 | 2.0490 | 44.3 | (2,-1,-1,0) |
| 47.45 | 1.9161 | 11.9 | (0,0,0,4) |
| 51.50 | 1.7745 | 1.4 | (2,0,-2,0) |
| 52.97 | 1.7287 | 1.8 | (2,0,-2,1) |
| 54.42 | 1.6861 | 2.4 | (1,0,-1,4) |
| 57.21 | 1.6102 | 22.0 | (2,0,-2,2) |
| 66.85 | 1.3995 | 8.1 | (2,-1,-1,4) |
| 66.85 | 1.3995 | 16.2 | (1,1,-2,4) |
| 70.16 | 1.3414 | 1.1 | (3,-1,-2,0) |
| 71.39 | 1.3213 | 1.2 | (3,-1,-2,1) |
| 72.62 | 1.3019 | 1.0 | (2,0,-2,4) |
| 75.02 | 1.2661 | 19.0 | (3,-1,-2,2) |
| 79.79 | 1.2019 | 8.0 | (1,0,-1,6) |
| 81.34 | 1.1830 | 6.9 | (3,0,-3,0) |
| 89.10 | 1.0989 | 1.2 | (3,-1,-2,4) |
Energy Properties
Formation Energy/atom
-0.73504
eV/atom
Energy/atom
-14.04642
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.0464
eV/atom
Volume/atom
18.58
ų
c/a Ratio
1.8703
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
93.076
GPa
GVRH
60.168
GPa
Young's Modulus E
148.504
GPa
Poisson Ratio ν
0.234
Pugh Ratio K/G
1.547
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.530
Lame λ
52.964
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
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
0.4018
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
19.394%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3206
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-36.704
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-8126
Reference Citation
The crystal structure and related material properties of YCuSi were obtained from the Materials Project database (MP-ID: mp-8126, 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_YCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09795479
_cell_length_b 4.09795460
_cell_length_c 7.66454160
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000161
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCuSi
_chemical_formula_sum 'Y2 Cu2 Si2'
_cell_volume 111.46823279
_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 -0.00000000 -0.00000000 0.50000000 1.0
Y Y1 1 -0.00000000 -0.00000000 0.00000000 1.0
Cu Cu2 1 0.33333300 0.66666700 0.25000000 1.0
Cu Cu3 1 0.66666700 0.33333300 0.75000000 1.0
Si Si4 1 0.66666700 0.33333300 0.25000000 1.0
Si Si5 1 0.33333300 0.66666700 0.75000000 1.0
