Y(Re2Si)2
High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELAMP-ID: mp-9906 · Space group: P4_2/mnm (#136)
Basic Information
Formula
Y(Re2Si)2
MP-ID
mp-9906
Elements
3
Sites
14
Density
13.1812
g/cm³
Volume
224.22
ų
Cell a
4.1332
Å
Cell b
7.3653
Å
Cell c
7.3653
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_2/mnm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 17.03 | 5.2081 | 62.2 | (0,1,1) |
| 27.07 | 3.2939 | 3.4 | (0,2,1) |
| 27.55 | 3.2375 | 57.5 | (1,1,1) |
| 34.83 | 2.5759 | 70.0 | (1,2,1) |
| 38.66 | 2.3291 | 51.3 | (0,3,1) |
| 40.96 | 2.2032 | 100.0 | (1,2,2) |
| 42.84 | 2.1108 | 5.7 | (1,3,0) |
| 43.81 | 2.0666 | 39.6 | (2,0,0) |
| 44.34 | 2.0428 | 12.6 | (0,3,2) |
| 44.66 | 2.0291 | 54.6 | (1,3,1) |
| 47.32 | 1.9209 | 9.7 | (2,1,1) |
| 49.50 | 1.8413 | 11.1 | (0,4,0) |
| 49.79 | 1.8313 | 3.5 | (1,3,2) |
| 51.13 | 1.7864 | 22.2 | (0,4,1) |
| 52.26 | 1.7506 | 1.2 | (2,2,1) |
| 56.09 | 1.6398 | 4.3 | (1,4,1) |
| 59.83 | 1.5458 | 28.8 | (2,3,1) |
| 63.11 | 1.4731 | 5.2 | (0,5,0) |
| 64.10 | 1.4528 | 8.6 | (2,3,2) |
| 64.51 | 1.4445 | 3.4 | (0,5,1) |
| 67.50 | 1.3876 | 24.6 | (1,5,0) |
| 68.22 | 1.3748 | 8.7 | (2,4,0) |
| 68.62 | 1.3677 | 8.9 | (0,5,2) |
| 68.86 | 1.3636 | 2.6 | (1,5,1) |
Energy Properties
Formation Energy/atom
-0.45629
eV/atom
Energy/atom
-10.04946
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-35.8913
eV/atom
Volume/atom
16.02
ų
c/a Ratio
1.7820
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
238.540
GPa
GVRH
78.048
GPa
Young's Modulus E
211.119
GPa
Poisson Ratio ν
0.352
Pugh Ratio K/G
3.056
Vickers Hardness Est.
3.924
GPa
Ductility
Brittle
Anisotropy
-4.508
Lame λ
186.508
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Re · 0.571
Element Family
5d-TM
Solute Fraction
0.429
Interstitial Fraction
0.286
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9557
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9457
J/mol·K
Ω Parameter
1.0246
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.152%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2380
smaller = more stable mixing
VEC
5.571
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-21.059
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8699
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.562
Family
Interstitial Alloy
Matrix Element
Re · 0.571
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
-4.5080
Homogeneous Poisson ν
0.3520
Debye Temperature
323.2
K
Sound Velocity
2,736.8
m/s
Homogeneity
0.3520
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9906
Reference Citation
The crystal structure and related material properties of Y(Re2Si)2 were obtained from the Materials Project database (MP-ID: mp-9906, 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_Y(Re2Si)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13320327
_cell_length_b 7.36529143
_cell_length_c 7.36529143
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(Re2Si)2
_chemical_formula_sum 'Y2 Re8 Si4'
_cell_volume 224.21601816
_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 0.50000000 0.50000000 1.0
Y Y1 1 0.50000000 0.00000000 -0.00000000 1.0
Re Re2 1 -0.00000000 0.90621886 0.65753479 1.0
Re Re3 1 0.50000000 0.59378114 0.15753479 1.0
Re Re4 1 -0.00000000 0.34246521 0.09378114 1.0
Re Re5 1 0.00000000 0.65753479 0.90621886 1.0
Re Re6 1 0.50000000 0.84246521 0.40621886 1.0
Re Re7 1 0.50000000 0.15753479 0.59378114 1.0
Re Re8 1 0.00000000 0.09378114 0.34246521 1.0
Re Re9 1 0.50000000 0.40621886 0.84246521 1.0
Si Si10 1 0.00000000 0.79038004 0.20961996 1.0
Si Si11 1 -0.00000000 0.20961996 0.79038004 1.0
Si Si12 1 0.50000000 0.70961996 0.70961996 1.0
Si Si13 1 0.50000000 0.29038004 0.29038004 1.0
