Lu3Al12CoRh3
High-Entropy Materials HEAMP-ID: mp-3292410 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Lu3Al12CoRh3
MP-ID
mp-3292410
Elements
4
Sites
38
Density
6.6819
g/cm³
Volume
604.55
ų
Cell a
8.6669
Å
Cell b
8.6669
Å
Cell c
9.2934
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
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 |
|---|---|---|---|
| 11.79 | 7.5057 | 7.0 | (1,0,-1,0) |
| 15.17 | 5.8392 | 60.0 | (1,0,-1,1) |
| 19.10 | 4.6467 | 2.1 | (0,0,0,2) |
| 20.49 | 4.3334 | 10.1 | (2,-1,-1,0) |
| 23.71 | 3.7529 | 5.0 | (2,0,-2,0) |
| 25.60 | 3.4799 | 72.4 | (2,0,-2,1) |
| 28.16 | 3.1692 | 2.5 | (2,-1,-1,2) |
| 30.62 | 2.9196 | 100.0 | (2,0,-2,2) |
| 31.24 | 2.8635 | 16.5 | (1,0,-1,3) |
| 31.54 | 2.8369 | 6.5 | (3,-1,-2,0) |
| 31.54 | 2.8369 | 13.0 | (2,1,-3,0) |
| 35.89 | 2.5019 | 7.2 | (3,0,-3,0) |
| 35.89 | 2.5019 | 3.6 | (0,3,-3,0) |
| 37.13 | 2.4213 | 60.8 | (3,-1,-2,2) |
| 37.22 | 2.4159 | 45.2 | (3,0,-3,1) |
| 37.65 | 2.3890 | 52.6 | (2,0,-2,3) |
| 37.65 | 2.3890 | 26.3 | (0,2,-2,3) |
| 38.76 | 2.3234 | 38.2 | (0,0,0,4) |
| 40.65 | 2.2195 | 2.1 | (1,0,-1,4) |
| 40.97 | 2.2029 | 8.6 | (3,0,-3,2) |
| 41.69 | 2.1667 | 27.9 | (4,-2,-2,0) |
| 41.69 | 2.1667 | 55.9 | (2,2,-4,0) |
| 43.24 | 2.0922 | 2.9 | (3,-1,-2,3) |
| 45.94 | 1.9754 | 4.5 | (2,0,-2,4) |
Energy Properties
Formation Energy/atom
-0.80375
eV/atom
Energy/atom
-15.57574
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.5757
eV/atom
Volume/atom
15.91
ų
c/a Ratio
1.0723
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0031
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.632
Element Family
PostTransition-Noble
Solute Fraction
0.368
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0281
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.5476
J/mol·K
Ω Parameter
1.4191
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.319%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2976
smaller = more stable mixing
VEC
4.105
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-8.070
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7416
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292410
Reference Citation
The crystal structure and related material properties of Lu3Al12CoRh3 were obtained from the Materials Project database (MP-ID: mp-3292410, 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_Lu3Al12CoRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.66688783
_cell_length_b 8.66688686
_cell_length_c 9.29344366
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000372
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu3Al12CoRh3
_chemical_formula_sum 'Lu6 Al24 Co2 Rh6'
_cell_volume 604.55189787
_cell_formula_units_Z 2
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 0.80424107 0.19575893 0.75000000 1.0
Lu Lu1 1 0.19575893 0.80424107 0.25000000 1.0
Lu Lu2 1 0.39151886 0.19575893 0.75000000 1.0
Lu Lu3 1 0.60848114 0.80424107 0.25000000 1.0
Lu Lu4 1 0.80424107 0.60848114 0.75000000 1.0
Lu Lu5 1 0.19575893 0.39151886 0.25000000 1.0
Al Al6 1 0.43808539 0.56191461 0.75000000 1.0
Al Al7 1 0.56191461 0.43808539 0.25000000 1.0
Al Al8 1 0.12383023 0.56191461 0.75000000 1.0
Al Al9 1 0.87616977 0.43808539 0.25000000 1.0
Al Al10 1 0.43808539 0.87616977 0.75000000 1.0
Al Al11 1 0.56191461 0.12383023 0.25000000 1.0
Al Al12 1 0.83951958 0.16048042 0.42213946 1.0
Al Al13 1 0.16048042 0.83951958 0.57786054 1.0
Al Al14 1 0.32095984 0.16048042 0.42213946 1.0
Al Al15 1 0.16048042 0.83951958 0.92213946 1.0
Al Al16 1 0.67904016 0.83951958 0.57786054 1.0
Al Al17 1 0.83951958 0.16048042 0.07786054 1.0
Al Al18 1 0.83951958 0.67904016 0.42213946 1.0
Al Al19 1 0.67904016 0.83951958 0.92213946 1.0
Al Al20 1 0.16048042 0.32095984 0.57786054 1.0
Al Al21 1 0.32095984 0.16048042 0.07786054 1.0
Al Al22 1 0.16048042 0.32095984 0.92213946 1.0
Al Al23 1 0.83951958 0.67904016 0.07786054 1.0
Al Al24 1 0.66666700 0.33333300 0.97532372 1.0
Al Al25 1 0.33333300 0.66666700 0.02467628 1.0
Al Al26 1 0.33333300 0.66666700 0.47532372 1.0
Al Al27 1 0.66666700 0.33333300 0.52467628 1.0
Al Al28 1 0.00000000 0.00000000 0.75000000 1.0
Al Al29 1 0.00000000 0.00000000 0.25000000 1.0
Co Co30 1 0.00000000 0.00000000 0.00000000 1.0
Co Co31 1 0.00000000 0.00000000 0.50000000 1.0
Rh Rh32 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh33 1 0.00000000 0.50000000 0.00000000 1.0
Rh Rh34 1 0.50000000 0.50000000 0.50000000 1.0
Rh Rh35 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh36 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh37 1 0.50000000 0.00000000 0.50000000 1.0
