Dy3BBr3
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3292657 · Space group: I4_132 (#214)
Basic Information
Formula
Dy3BBr3
MP-ID
mp-3292657
Elements
3
Sites
28
Density
6.9987
g/cm³
Volume
700.43
ų
Cell a
9.6901
Å
Cell b
9.6901
Å
Cell c
9.6901
Å
α Angle
109.47
°
β Angle
109.47
°
γ Angle
109.47
°
Space Group
I4_132
Point Group
432
Crystal System
Cubic
Bravais Lattice
cI
Stability
Yes
Packing Fraction
0.6802
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 |
|---|---|---|---|
| 11.18 | 7.9120 | 26.3 | (1,0,-1) |
| 19.43 | 4.5680 | 1.8 | (2,-1,0) |
| 19.43 | 4.5680 | 9.2 | (1,1,0) |
| 27.62 | 3.2300 | 15.5 | (3,-1,-1) |
| 29.88 | 2.9904 | 53.0 | (3,0,-2) |
| 31.99 | 2.7973 | 100.0 | (2,2,-2) |
| 33.99 | 2.6373 | 2.9 | (2,2,-1) |
| 37.71 | 2.3855 | 22.4 | (4,-1,-2) |
| 37.71 | 2.3855 | 7.5 | (1,2,1) |
| 41.14 | 2.1944 | 2.3 | (3,-2,2) |
| 41.14 | 2.1944 | 4.5 | (1,0,-4) |
| 45.88 | 1.9780 | 64.6 | (4,0,-4) |
| 47.37 | 1.9189 | 2.5 | (4,1,-4) |
| 50.27 | 1.8151 | 3.4 | (4,-3,-3) |
| 53.04 | 1.7265 | 4.1 | (5,-1,-4) |
| 54.39 | 1.6868 | 2.1 | (5,1,-3) |
| 54.39 | 1.6868 | 1.5 | (3,3,-5) |
| 55.72 | 1.6498 | 4.2 | (4,2,-1) |
| 57.02 | 1.6150 | 14.9 | (6,-2,-2) |
| 57.02 | 1.6150 | 5.0 | (2,-6,2) |
| 58.31 | 1.5824 | 3.3 | (5,0,-5) |
| 60.84 | 1.5227 | 15.7 | (5,2,-3) |
| 60.84 | 1.5227 | 7.6 | (4,3,-5) |
| 63.30 | 1.4692 | 1.0 | (5,2,-2) |
Energy Properties
Formation Energy/atom
-1.50207
eV/atom
Energy/atom
-21.94041
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.9404
eV/atom
Volume/atom
25.02
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
0.2434
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000350
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Dy · 0.429
Element Family
Lanthanide
Solute Fraction
0.571
Interstitial Fraction
0.143
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0042
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.3493
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
24.639%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8057
smaller = more stable mixing
VEC
6.857
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9141
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.435
Family
Dy-rich Multi-Component
Matrix Element
Dy · 0.429
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292657
Reference Citation
The crystal structure and related material properties of Dy3BBr3 were obtained from the Materials Project database (MP-ID: mp-3292657, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Dy3BBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.69011515
_cell_length_b 9.69011394
_cell_length_c 9.69011452
_cell_angle_alpha 109.47121978
_cell_angle_beta 109.47121725
_cell_angle_gamma 109.47122655
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy3BBr3
_chemical_formula_sum 'Dy12 B4 Br12'
_cell_volume 700.43014968
_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 0.46011125 0.48005562 0.23005562 1.0
Dy Dy1 1 0.75000000 0.23005562 0.26994438 1.0
Dy Dy2 1 0.75000000 0.01994438 0.48005562 1.0
Dy Dy3 1 0.23005562 0.46011125 0.48005562 1.0
Dy Dy4 1 0.26994438 0.75000000 0.23005562 1.0
Dy Dy5 1 0.03988875 0.26994438 0.01994438 1.0
Dy Dy6 1 0.01994438 0.03988875 0.26994438 1.0
Dy Dy7 1 0.48005562 0.75000000 0.01994438 1.0
Dy Dy8 1 0.48005562 0.23005562 0.46011125 1.0
Dy Dy9 1 0.01994438 0.48005562 0.75000000 1.0
Dy Dy10 1 0.26994438 0.01994438 0.03988875 1.0
Dy Dy11 1 0.23005562 0.26994438 0.75000000 1.0
B B12 1 0.25000000 0.25000000 0.25000000 1.0
B B13 1 0.50000000 0.00000000 0.25000000 1.0
B B14 1 0.00000000 0.25000000 0.50000000 1.0
B B15 1 0.25000000 0.50000000 0.00000000 1.0
Br Br16 1 0.25000000 0.75817232 0.74182768 1.0
Br Br17 1 0.51634564 0.50817232 0.75817232 1.0
Br Br18 1 0.98365436 0.74182768 0.99182768 1.0
Br Br19 1 0.74182768 0.25000000 0.75817232 1.0
Br Br20 1 0.99182768 0.98365436 0.74182768 1.0
Br Br21 1 0.25000000 0.99182768 0.50817232 1.0
Br Br22 1 0.75817232 0.51634564 0.50817232 1.0
Br Br23 1 0.50817232 0.25000000 0.99182768 1.0
Br Br24 1 0.75817232 0.74182768 0.25000000 1.0
Br Br25 1 0.74182768 0.99182768 0.98365436 1.0
Br Br26 1 0.99182768 0.50817232 0.25000000 1.0
Br Br27 1 0.50817232 0.75817232 0.51634564 1.0
