Basic Information
Formula
Lu6Ni2Sn
MP-ID
mp-30771
Elements
3
Sites
18
Density
9.9968
g/cm³
Volume
427.19
ų
Cell a
8.2282
Å
Cell b
8.2282
Å
Cell c
8.2282
Å
α Angle
112.63
°
β Angle
110.23
°
γ Angle
105.63
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
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 |
|---|---|---|---|
| 13.51 | 6.5521 | 2.1 | (0,0,1) |
| 26.51 | 3.3625 | 14.3 | (0,2,0) |
| 27.22 | 3.2760 | 5.1 | (0,0,2) |
| 28.54 | 3.1271 | 18.0 | (2,1,-1) |
| 28.65 | 3.1162 | 5.2 | (1,2,-1) |
| 29.86 | 2.9918 | 18.9 | (2,-1,1) |
| 30.12 | 2.9668 | 3.4 | (1,-1,2) |
| 30.73 | 2.9094 | 2.6 | (1,-2,-1) |
| 30.89 | 2.8949 | 28.6 | (1,-1,-2) |
| 32.73 | 2.7358 | 100.0 | (1,1,1) |
| 34.78 | 2.5796 | 37.2 | (1,2,0) |
| 35.22 | 2.5479 | 52.1 | (2,0,1) |
| 35.89 | 2.5021 | 34.0 | (1,0,2) |
| 35.89 | 2.5019 | 1.1 | (0,2,1) |
| 36.12 | 2.4866 | 16.0 | (2,2,-2) |
| 36.30 | 2.4746 | 22.2 | (0,1,2) |
| 38.25 | 2.3529 | 10.9 | (2,-2,2) |
| 38.73 | 2.3248 | 6.7 | (2,2,-1) |
| 39.49 | 2.2818 | 18.0 | (2,-2,-2) |
| 40.23 | 2.2416 | 16.3 | (0,3,0) |
| 41.05 | 2.1985 | 16.7 | (3,1,-1) |
| 41.35 | 2.1835 | 2.5 | (1,3,-1) |
| 42.50 | 2.1268 | 4.7 | (3,-1,1) |
| 44.11 | 2.0532 | 1.8 | (1,-1,-3) |
Energy Properties
Formation Energy/atom
-0.44506
eV/atom
Energy/atom
-5.18950
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-5.1895
eV/atom
Volume/atom
23.73
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
0.0043
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
Lu · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.632
Family
Lu-rich Multi-Component
Matrix Element
Lu · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30771
Reference Citation
The crystal structure and related material properties of Lu6Ni2Sn were obtained from the Materials Project database (MP-ID: mp-30771, 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_Lu6Ni2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.22815657
_cell_length_b 8.22815657
_cell_length_c 8.22815657
_cell_angle_alpha 112.62885406
_cell_angle_beta 110.23414176
_cell_angle_gamma 105.62752093
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu6Ni2Sn
_chemical_formula_sum 'Lu12 Ni4 Sn2'
_cell_volume 427.19497253
_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 0.67418800 0.86590700 0.19171900 1.0
Lu Lu1 1 0.32581200 0.51753100 0.19171900 1.0
Lu Lu2 1 0.81705100 0.79155400 0.60860500 1.0
Lu Lu3 1 0.18294900 0.79155400 0.97450300 1.0
Lu Lu4 1 0.81705100 0.20844600 0.02549700 1.0
Lu Lu5 1 0.18294900 0.20844600 0.39139500 1.0
Lu Lu6 1 0.67418800 0.48246900 0.80828100 1.0
Lu Lu7 1 0.32581200 0.13409300 0.80828100 1.0
Lu Lu8 1 0.55910700 0.26567600 0.29343000 1.0
Lu Lu9 1 0.44089300 0.73432400 0.70657000 1.0
Lu Lu10 1 0.02775400 0.73432400 0.29343000 1.0
Lu Lu11 1 0.97224600 0.26567600 0.70657000 1.0
Ni Ni12 1 0.34903300 0.50000000 0.84903300 1.0
Ni Ni13 1 0.65096700 0.50000000 0.15096700 1.0
Ni Ni14 1 0.87547600 0.87547600 0.00000000 1.0
Ni Ni15 1 0.12452400 0.12452400 0.00000000 1.0
Sn Sn16 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn17 1 0.50000000 0.00000000 0.50000000 1.0
