DyLu3ScBi3
High-Entropy Materials HEAMP-ID: mp-3294544 · Space group: Pnma (#62)
Basic Information
Formula
DyLu3ScBi3
MP-ID
mp-3294544
Elements
4
Sites
32
Density
10.3733
g/cm³
Volume
870.37
ų
Cell a
8.0125
Å
Cell b
9.2244
Å
Cell c
11.7760
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 13.37 | 6.6245 | 6.4 | (1,0,1) |
| 23.46 | 3.7928 | 3.9 | (2,0,1) |
| 23.50 | 3.7852 | 41.4 | (1,2,1) |
| 24.22 | 3.6747 | 4.7 | (2,1,0) |
| 25.27 | 3.5251 | 41.9 | (1,0,3) |
| 26.92 | 3.3122 | 2.3 | (2,0,2) |
| 26.96 | 3.3072 | 1.7 | (1,2,2) |
| 28.64 | 3.1174 | 1.3 | (2,1,2) |
| 29.53 | 3.0246 | 3.6 | (2,2,0) |
| 30.04 | 2.9751 | 7.1 | (0,3,1) |
| 30.36 | 2.9440 | 3.7 | (0,0,4) |
| 30.52 | 2.9295 | 100.0 | (2,2,1) |
| 31.92 | 2.8038 | 44.6 | (2,0,3) |
| 31.95 | 2.8007 | 52.8 | (1,2,3) |
| 32.09 | 2.7890 | 45.8 | (1,3,1) |
| 32.40 | 2.7634 | 84.7 | (1,0,4) |
| 33.30 | 2.6904 | 65.4 | (2,2,2) |
| 33.40 | 2.6826 | 10.5 | (2,1,3) |
| 33.86 | 2.6471 | 2.3 | (1,1,4) |
| 34.43 | 2.6047 | 30.8 | (3,0,1) |
| 34.77 | 2.5804 | 2.3 | (1,3,2) |
| 35.82 | 2.5067 | 19.4 | (3,1,1) |
| 36.20 | 2.4816 | 32.4 | (0,2,4) |
| 36.85 | 2.4392 | 22.7 | (2,3,0) |
Energy Properties
Formation Energy/atom
-0.73652
eV/atom
Energy/atom
-42.37736
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-42.3774
eV/atom
Volume/atom
27.20
ų
c/a Ratio
1.4697
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.1340
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.003600
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Lu · 0.375
Element Family
Lanthanide
Solute Fraction
0.625
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2555
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.4381
J/mol·K
Ω Parameter
3.0563
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
4.337%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3610
smaller = more stable mixing
VEC
4.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.654
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9056
SS Former
1
Phase Tendency
SS
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294544
Reference Citation
The crystal structure and related material properties of DyLu3ScBi3 were obtained from the Materials Project database (MP-ID: mp-3294544, 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_DyLu3ScBi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01249539
_cell_length_b 9.22443728
_cell_length_c 11.77599138
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyLu3ScBi3
_chemical_formula_sum 'Dy4 Lu12 Sc4 Bi12'
_cell_volume 870.37248714
_cell_formula_units_Z 4
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 0.31800660 0.25000000 0.21790672 1.0
Dy Dy1 1 0.81800660 0.25000000 0.28209328 1.0
Dy Dy2 1 0.68199340 0.75000000 0.78209328 1.0
Dy Dy3 1 0.18199340 0.75000000 0.71790672 1.0
Lu Lu4 1 0.35550205 0.75000000 0.21714589 1.0
Lu Lu5 1 0.85550205 0.75000000 0.28285411 1.0
Lu Lu6 1 0.64449795 0.25000000 0.78285411 1.0
Lu Lu7 1 0.14449795 0.25000000 0.71714589 1.0
Lu Lu8 1 0.69400846 0.56743894 0.06097626 1.0
Lu Lu9 1 0.19400846 0.93256106 0.43902374 1.0
Lu Lu10 1 0.30599154 0.06743894 0.93902374 1.0
Lu Lu11 1 0.80599154 0.43256106 0.56097626 1.0
Lu Lu12 1 0.30599154 0.43256106 0.93902374 1.0
Lu Lu13 1 0.80599154 0.06743894 0.56097626 1.0
Lu Lu14 1 0.69400846 0.93256106 0.06097626 1.0
Lu Lu15 1 0.19400846 0.56743894 0.43902374 1.0
Sc Sc16 1 0.47918859 0.25000000 0.48854145 1.0
Sc Sc17 1 0.97918859 0.25000000 0.01145855 1.0
Sc Sc18 1 0.52081141 0.75000000 0.51145855 1.0
Sc Sc19 1 0.02081141 0.75000000 0.98854145 1.0
Bi Bi20 1 0.39936603 0.75000000 0.96062562 1.0
Bi Bi21 1 0.89936603 0.75000000 0.53937438 1.0
Bi Bi22 1 0.60063397 0.25000000 0.03937438 1.0
Bi Bi23 1 0.10063397 0.25000000 0.46062562 1.0
Bi Bi24 1 0.56624508 0.99412540 0.33099737 1.0
Bi Bi25 1 0.06624508 0.50587460 0.16900263 1.0
Bi Bi26 1 0.43375492 0.49412540 0.66900263 1.0
Bi Bi27 1 0.93375492 0.00587460 0.83099737 1.0
Bi Bi28 1 0.43375492 0.00587460 0.66900263 1.0
Bi Bi29 1 0.93375492 0.49412540 0.83099737 1.0
Bi Bi30 1 0.56624508 0.50587460 0.33099737 1.0
Bi Bi31 1 0.06624508 0.99412540 0.16900263 1.0
