DyLu(Re2Si)4
High-Entropy Materials HEAMP-ID: mp-3247956 · Space group: Cmmm (#65)
Basic Information
Formula
DyLu(Re2Si)4
MP-ID
mp-3247956
Elements
4
Sites
14
Density
14.4876
g/cm³
Volume
222.30
ų
Cell a
7.3383
Å
Cell b
7.3383
Å
Cell c
4.1284
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.68
°
Space Group
Cmmm
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 |
|---|---|---|---|
| 16.99 | 5.2196 | 24.3 | (1,-1,0) |
| 17.19 | 5.1581 | 27.1 | (1,1,0) |
| 24.26 | 3.6689 | 9.5 | (2,0,0) |
| 24.74 | 3.5980 | 3.9 | (1,0,1) |
| 27.04 | 3.2972 | 3.8 | (2,-1,0) |
| 27.31 | 3.2661 | 2.4 | (2,1,0) |
| 27.55 | 3.2380 | 53.8 | (1,-1,1) |
| 27.68 | 3.2231 | 50.9 | (1,1,1) |
| 34.36 | 2.6098 | 1.3 | (2,-2,0) |
| 34.78 | 2.5791 | 2.3 | (2,2,0) |
| 34.82 | 2.5764 | 100.0 | (2,-1,1) |
| 35.03 | 2.5614 | 94.0 | (2,1,1) |
| 38.67 | 2.3287 | 32.9 | (3,-1,0) |
| 38.67 | 2.3287 | 32.9 | (1,-3,0) |
| 38.95 | 2.3122 | 62.2 | (3,1,0) |
| 40.91 | 2.2060 | 83.9 | (2,-2,1) |
| 41.27 | 2.1873 | 95.1 | (2,2,1) |
| 42.98 | 2.1043 | 2.5 | (3,0,1) |
| 43.86 | 2.0642 | 83.9 | (0,0,2) |
| 44.26 | 2.0464 | 12.7 | (3,-2,0) |
| 44.68 | 2.0283 | 51.8 | (3,-1,1) |
| 44.78 | 2.0241 | 9.8 | (3,2,0) |
| 44.93 | 2.0173 | 44.3 | (3,1,1) |
| 47.36 | 1.9195 | 3.7 | (1,-1,2) |
Energy Properties
Formation Energy/atom
-0.53582
eV/atom
Energy/atom
-37.99593
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-37.9959
eV/atom
Volume/atom
15.88
ų
c/a Ratio
0.5626
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
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
1.0547
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7689
J/mol·K
Ω Parameter
18.5080
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.095%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2294
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.287
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7608
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3247956
Reference Citation
The crystal structure and related material properties of DyLu(Re2Si)4 were obtained from the Materials Project database (MP-ID: mp-3247956, 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_DyLu(Re2Si)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33827999
_cell_length_b 7.33827890
_cell_length_c 4.12834952
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.67860221
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyLu(Re2Si)4
_chemical_formula_sum 'Dy1 Lu1 Re8 Si4'
_cell_volume 222.29745427
_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
Dy Dy0 1 0.00000000 0.00000000 0.50000000 1.0
Lu Lu1 1 0.50000000 0.50000000 0.00000000 1.0
Re Re2 1 0.65569734 0.90271280 0.00000000 1.0
Re Re3 1 0.15985296 0.59177256 0.50000000 1.0
Re Re4 1 0.09728720 0.34430266 0.00000000 1.0
Re Re5 1 0.90271280 0.65569734 0.00000000 1.0
Re Re6 1 0.40822744 0.84014704 0.50000000 1.0
Re Re7 1 0.59177256 0.15985296 0.50000000 1.0
Re Re8 1 0.34430266 0.09728720 0.00000000 1.0
Re Re9 1 0.84014704 0.40822744 0.50000000 1.0
Si Si10 1 0.21082044 0.78917956 0.00000000 1.0
Si Si11 1 0.78917956 0.21082044 0.00000000 1.0
Si Si12 1 0.70678963 0.70678963 0.50000000 1.0
Si Si13 1 0.29321037 0.29321037 0.50000000 1.0
