Y2GaSi4Rh3
High-Entropy Materials HEAMP-ID: mp-3294716 · Space group: C2/c (#15)
Basic Information
Formula
Y2GaSi4Rh3
MP-ID
mp-3294716
Elements
4
Sites
20
Density
6.7169
g/cm³
Volume
330.58
ų
Cell a
8.1501
Å
Cell b
8.1501
Å
Cell c
5.6564
Å
α Angle
71.36
°
β Angle
71.36
°
γ Angle
94.39
°
Space Group
C2/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 18.15 | 4.8871 | 12.8 | (1,1,0) |
| 23.51 | 3.7840 | 2.8 | (2,0,0) |
| 23.78 | 3.7423 | 2.5 | (2,0,1) |
| 24.11 | 3.6911 | 20.0 | (1,-2,0) |
| 24.11 | 3.6911 | 20.0 | (2,-1,0) |
| 24.69 | 3.6064 | 5.4 | (1,0,-1) |
| 25.74 | 3.4611 | 14.5 | (2,1,1) |
| 27.38 | 3.2573 | 4.6 | (2,-1,1) |
| 28.39 | 3.1435 | 16.3 | (2,1,0) |
| 29.89 | 2.9897 | 19.8 | (2,-2,0) |
| 31.67 | 2.8253 | 12.5 | (1,1,2) |
| 32.64 | 2.7438 | 6.1 | (2,-1,-1) |
| 33.46 | 2.6780 | 10.6 | (1,0,2) |
| 34.27 | 2.6168 | 30.8 | (2,1,2) |
| 34.57 | 2.5945 | 67.1 | (2,0,-1) |
| 35.13 | 2.5545 | 2.5 | (2,0,2) |
| 35.19 | 2.5503 | 58.9 | (3,-1,0) |
| 35.37 | 2.5374 | 4.5 | (3,-1,1) |
| 35.59 | 2.5226 | 2.0 | (3,0,0) |
| 35.74 | 2.5123 | 71.2 | (3,1,1) |
| 35.99 | 2.4957 | 53.6 | (0,0,2) |
| 36.78 | 2.4435 | 8.3 | (2,2,0) |
| 37.49 | 2.3991 | 18.1 | (2,2,2) |
| 38.76 | 2.3232 | 17.3 | (3,-2,0) |
Energy Properties
Formation Energy/atom
-1.02904
eV/atom
Energy/atom
-16.98642
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.9864
eV/atom
Volume/atom
16.53
ų
c/a Ratio
0.6940
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.400
Element Family
Metalloid-Nonmetal
Solute Fraction
0.600
Interstitial Fraction
0.400
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2799
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.6407
J/mol·K
Ω Parameter
0.5416
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.908%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3683
smaller = more stable mixing
VEC
5.200
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-34.106
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9232
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294716
Reference Citation
The crystal structure and related material properties of Y2GaSi4Rh3 were obtained from the Materials Project database (MP-ID: mp-3294716, 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_Y2GaSi4Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15011474
_cell_length_b 8.15011471
_cell_length_c 5.65643123
_cell_angle_alpha 71.35561721
_cell_angle_beta 71.35561523
_cell_angle_gamma 94.38634353
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2GaSi4Rh3
_chemical_formula_sum 'Y4 Ga2 Si8 Rh6'
_cell_volume 330.57586923
_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 0.86665872 0.59848500 0.75793942 1.0
Y Y1 1 0.13334128 0.40151500 0.24206058 1.0
Y Y2 1 0.40151500 0.13334128 0.74206058 1.0
Y Y3 1 0.59848500 0.86665872 0.25793942 1.0
Ga Ga4 1 0.77675530 0.22324470 0.75000000 1.0
Ga Ga5 1 0.22324470 0.77675530 0.25000000 1.0
Si Si6 1 0.51399115 0.48600885 0.75000000 1.0
Si Si7 1 0.48600885 0.51399115 0.25000000 1.0
Si Si8 1 0.21256637 0.78743363 0.75000000 1.0
Si Si9 1 0.78743363 0.21256637 0.25000000 1.0
Si Si10 1 0.26420681 0.06013678 0.33998308 1.0
Si Si11 1 0.73579319 0.93986322 0.66001692 1.0
Si Si12 1 0.93986322 0.73579319 0.16001692 1.0
Si Si13 1 0.06013678 0.26420681 0.83998308 1.0
Rh Rh14 1 0.53490740 0.26273368 0.13677043 1.0
Rh Rh15 1 0.73726632 0.46509260 0.36322957 1.0
Rh Rh16 1 0.46509260 0.73726632 0.86322957 1.0
Rh Rh17 1 0.26273368 0.53490740 0.63677043 1.0
Rh Rh18 1 0.99320902 0.00679098 0.25000000 1.0
Rh Rh19 1 0.00679098 0.99320902 0.75000000 1.0
