HoLu(Si2Rh3)2
高熵材料 HEAMP-ID: mp-3251722 · Space group: Imm2 (#44)
Basic Information
Formula
HoLu(Si2Rh3)2
MP-ID
mp-3251722
Elements
4
Sites
12
Density
9.5195
g/cm³
Volume
186.59
ų
Cell a
6.5508
Å
Cell b
6.5508
Å
Cell c
6.5508
Å
α Angle
130.34
°
β Angle
114.10
°
γ Angle
86.81
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oI
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 |
|---|---|---|---|
| 18.63 | 4.7634 | 1.9 | (0,1,0) |
| 20.39 | 4.3548 | 16.2 | (1,-1,0) |
| 24.99 | 3.5629 | 3.9 | (1,-1,1) |
| 31.35 | 2.8531 | 100.0 | (1,0,1) |
| 31.36 | 2.8522 | 21.0 | (2,0,0) |
| 31.36 | 2.8522 | 21.0 | (0,2,-2) |
| 32.55 | 2.7509 | 2.1 | (1,-1,-1) |
| 32.58 | 2.7486 | 9.0 | (1,2,-1) |
| 36.25 | 2.4778 | 4.1 | (0,1,1) |
| 36.25 | 2.4778 | 12.3 | (1,0,-2) |
| 37.77 | 2.3817 | 48.2 | (0,2,0) |
| 37.77 | 2.3817 | 48.2 | (2,0,-2) |
| 37.81 | 2.3797 | 56.3 | (2,2,-2) |
| 41.41 | 2.1807 | 4.2 | (2,-2,1) |
| 41.47 | 2.1774 | 27.5 | (2,-2,0) |
| 41.49 | 2.1763 | 40.9 | (2,1,0) |
| 41.49 | 2.1763 | 40.9 | (0,3,-2) |
| 43.33 | 2.0882 | 6.3 | (2,2,-1) |
| 43.33 | 2.0882 | 2.1 | (2,2,-3) |
| 45.46 | 1.9953 | 1.3 | (1,2,0) |
| 45.46 | 1.9953 | 1.3 | (3,0,-2) |
| 45.77 | 1.9825 | 12.0 | (2,0,1) |
| 45.77 | 1.9825 | 12.0 | (1,-3,2) |
| 45.83 | 1.9800 | 15.2 | (1,1,1) |
Energy Properties
Formation Energy/atom
-1.12301
eV/atom
Energy/atom
-22.02915
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.0292
eV/atom
Volume/atom
15.55
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Rh · 0.500
Element Family
4d-TM
Solute Fraction
0.500
Interstitial Fraction
0.333
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1269
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.3693
J/mol·K
Ω Parameter
3.5757
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.329%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3688
smaller = more stable mixing
VEC
6.917
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.203
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8129
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3251722
Reference Citation
The crystal structure and related material properties of HoLu(Si2Rh3)2 were obtained from the Materials Project database (MP-ID: mp-3251722, 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_HoLu(Si2Rh3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55079484
_cell_length_b 6.55079420
_cell_length_c 6.55079338
_cell_angle_alpha 130.33912124
_cell_angle_beta 114.10221759
_cell_angle_gamma 86.80833452
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoLu(Si2Rh3)2
_chemical_formula_sum 'Ho1 Lu1 Si4 Rh6'
_cell_volume 186.58864599
_cell_formula_units_Z 1
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
Ho Ho0 1 0.25000000 0.95305343 0.70305343 1.0
Lu Lu1 1 0.75000000 0.05473287 0.30473287 1.0
Si Si2 1 0.57811105 0.38585446 0.80774441 1.0
Si Si3 1 0.92188895 0.72963336 0.80774441 1.0
Si Si4 1 0.42182890 0.61450694 0.19267804 1.0
Si Si5 1 0.07817110 0.27084714 0.19267804 1.0
Rh Rh6 1 0.21185460 0.49593869 0.71099400 1.0
Rh Rh7 1 0.78494468 0.49593869 0.28408408 1.0
Rh Rh8 1 0.50108037 0.50060681 0.50168718 1.0
Rh Rh9 1 0.99891963 0.50060681 0.99952744 1.0
Rh Rh10 1 0.71505532 0.99913940 0.71099400 1.0
Rh Rh11 1 0.28814540 0.99913940 0.28408408 1.0
