Basic Information
Formula
Lu6FeSb2
MP-ID
mp-11203
Elements
3
Sites
9
Density
9.9317
g/cm³
Volume
225.57
ų
Cell a
7.9818
Å
Cell b
7.9813
Å
Cell c
4.0886
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
Point Group
-6m2
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 |
|---|---|---|---|
| 12.81 | 6.9122 | 1.4 | (1,-1,0,0) |
| 21.74 | 4.0886 | 3.7 | (0,0,0,1) |
| 22.28 | 3.9909 | 1.9 | (2,-1,-1,0) |
| 25.31 | 3.5191 | 2.1 | (1,0,-1,1) |
| 25.31 | 3.5191 | 4.2 | (1,-1,0,1) |
| 31.32 | 2.8559 | 100.0 | (2,-1,-1,1) |
| 31.32 | 2.8558 | 50.0 | (1,-2,1,1) |
| 33.96 | 2.6395 | 25.6 | (2,0,-2,1) |
| 33.96 | 2.6394 | 51.2 | (2,-2,0,1) |
| 34.32 | 2.6127 | 29.4 | (3,-1,-2,0) |
| 34.32 | 2.6126 | 29.4 | (3,-2,-1,0) |
| 34.33 | 2.6125 | 29.3 | (2,-3,1,0) |
| 39.09 | 2.3042 | 12.3 | (3,0,-3,0) |
| 39.10 | 2.3041 | 12.3 | (3,-3,0,0) |
| 39.10 | 2.3041 | 12.3 | (0,3,-3,0) |
| 41.00 | 2.2016 | 12.9 | (3,-1,-2,1) |
| 41.00 | 2.2015 | 12.8 | (3,-2,-1,1) |
| 41.00 | 2.2015 | 12.9 | (2,-3,1,1) |
| 44.31 | 2.0443 | 30.7 | (0,0,0,2) |
| 45.45 | 1.9955 | 4.6 | (4,-2,-2,0) |
| 45.46 | 1.9953 | 2.3 | (2,-4,2,0) |
| 47.42 | 1.9172 | 2.8 | (4,-1,-3,0) |
| 47.42 | 1.9171 | 2.8 | (4,-3,-1,0) |
| 47.42 | 1.9171 | 2.8 | (3,-4,1,0) |
Energy Properties
Formation Energy/atom
-0.59714
eV/atom
Energy/atom
-5.47027
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-33.3100
eV/atom
Volume/atom
25.06
ų
c/a Ratio
0.5122
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.8051
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.003570
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Lu · 0.667
Element Family
Lanthanide
Solute Fraction
0.333
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8487
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.0560
J/mol·K
Ω Parameter
12.0408
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.984%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3385
smaller = more stable mixing
VEC
3.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.988
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7725
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-11203
Reference Citation
The crystal structure and related material properties of Lu6FeSb2 were obtained from the Materials Project database (MP-ID: mp-11203, 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_Lu6FeSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98181804
_cell_length_b 7.98133861
_cell_length_c 4.08859459
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99801498
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu6FeSb2
_chemical_formula_sum 'Lu6 Fe1 Sb2'
_cell_volume 225.57497985
_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 0.23664300 -0.00000244 -0.00000000 1.0
Lu Lu1 1 0.76335700 0.76335357 -0.00000000 1.0
Lu Lu2 1 -0.00000000 0.23667372 -0.00000000 1.0
Lu Lu3 1 0.00000000 0.60723861 0.50000000 1.0
Lu Lu4 1 0.39284707 0.39282571 0.50000000 1.0
Lu Lu5 1 0.60715293 0.99997864 0.50000000 1.0
Fe Fe6 1 -0.00000000 0.99999043 0.50000000 1.0
Sb Sb7 1 0.33338184 0.66666130 -0.00000000 1.0
Sb Sb8 1 0.66661816 0.33327946 -0.00000000 1.0
