Basic Information
Formula
LuB2Rh3
MP-ID
mp-1025024
Elements
3
Sites
6
Density
10.6386
g/cm³
Volume
78.87
ų
Cell a
5.4038
Å
Cell b
5.4038
Å
Cell c
3.1188
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 18.96 | 4.6798 | 3.8 | (1,-1,0,0) |
| 18.96 | 4.6798 | 7.6 | (1,0,-1,0) |
| 28.62 | 3.1188 | 7.9 | (0,0,0,1) |
| 33.16 | 2.7019 | 6.7 | (2,-1,-1,0) |
| 34.56 | 2.5953 | 42.3 | (1,-1,0,1) |
| 34.56 | 2.5953 | 84.5 | (1,0,-1,1) |
| 38.47 | 2.3399 | 50.0 | (2,-2,0,0) |
| 38.47 | 2.3399 | 100.0 | (2,0,-2,0) |
| 44.36 | 2.0421 | 74.2 | (2,-1,-1,1) |
| 48.65 | 1.8717 | 4.8 | (2,-2,0,1) |
| 48.65 | 1.8717 | 9.6 | (2,0,-2,1) |
| 51.68 | 1.7688 | 1.4 | (3,-1,-2,0) |
| 59.26 | 1.5594 | 15.2 | (0,0,0,2) |
| 60.14 | 1.5386 | 34.5 | (3,-1,-2,1) |
| 60.14 | 1.5386 | 17.2 | (2,1,-3,1) |
| 62.81 | 1.4794 | 1.3 | (1,0,-1,2) |
| 67.09 | 1.3952 | 7.1 | (3,-3,0,1) |
| 67.09 | 1.3952 | 14.2 | (3,0,-3,1) |
| 69.59 | 1.3510 | 18.7 | (4,-2,-2,0) |
| 69.59 | 1.3510 | 9.3 | (2,2,-4,0) |
| 69.61 | 1.3506 | 1.1 | (2,-1,-1,2) |
| 72.90 | 1.2976 | 45.2 | (2,0,-2,2) |
| 76.91 | 1.2397 | 1.7 | (4,-2,-2,1) |
| 80.08 | 1.1983 | 7.6 | (4,-3,-1,1) |
Energy Properties
Formation Energy/atom
-0.76335
eV/atom
Energy/atom
-21.62689
eV/atom
Energy above Hull
0.0243
eV/atom
Uncorrected Energy
-7.3683
eV/atom
Volume/atom
13.15
ų
c/a Ratio
0.5772
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0008
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
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
1.0114
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.4088
J/mol·K
Ω Parameter
2.0018
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
23.300%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3571
smaller = more stable mixing
VEC
5.833
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-9.335
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9206
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025024
Reference Citation
The crystal structure and related material properties of LuB2Rh3 were obtained from the Materials Project database (MP-ID: mp-1025024, 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_LuB2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40381469
_cell_length_b 5.40381469
_cell_length_c 3.11880400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000847
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuB2Rh3
_chemical_formula_sum 'Lu1 B2 Rh3'
_cell_volume 78.87140415
_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
Lu Lu0 1 0.00000000 0.00000000 0.50000000 1.0
B B1 1 0.66666700 0.33333300 0.50000000 1.0
B B2 1 0.33333300 0.66666700 0.50000000 1.0
Rh Rh3 1 0.00000000 0.50000000 0.00000000 1.0
Rh Rh4 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh5 1 0.50000000 0.00000000 0.00000000 1.0
