Basic Information
Formula
LuNiSn4
MP-ID
mp-31433
Elements
3
Sites
12
Density
8.4501
g/cm³
Volume
278.46
ų
Cell a
14.2753
Å
Cell b
14.2753
Å
Cell c
4.4506
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
162.12
°
Space Group
Cmmm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
No
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 |
|---|---|---|---|
| 6.27 | 14.1019 | 3.6 | (1,-1,0) |
| 20.26 | 4.3828 | 1.1 | (1,0,0) |
| 20.93 | 4.2443 | 6.0 | (1,-1,1) |
| 22.16 | 4.0123 | 10.8 | (2,-1,0) |
| 23.64 | 3.7636 | 2.7 | (2,-2,1) |
| 25.54 | 3.4872 | 2.7 | (3,-2,0) |
| 27.60 | 3.2318 | 9.6 | (3,-3,1) |
| 28.58 | 3.1228 | 24.0 | (1,0,1) |
| 29.96 | 2.9827 | 1.4 | (4,-3,0) |
| 29.98 | 2.9801 | 31.4 | (2,-1,1) |
| 31.73 | 2.8204 | 43.8 | (5,-5,0) |
| 32.40 | 2.7635 | 1.9 | (4,-4,1) |
| 32.62 | 2.7450 | 100.0 | (3,-2,1) |
| 36.26 | 2.4778 | 98.2 | (4,-3,1) |
| 37.76 | 2.3823 | 4.9 | (5,-5,1) |
| 38.30 | 2.3503 | 6.2 | (6,-6,0) |
| 40.54 | 2.2253 | 49.8 | (0,0,2) |
| 40.64 | 2.2199 | 10.5 | (6,-5,0) |
| 40.66 | 2.2189 | 39.4 | (5,-4,1) |
| 40.67 | 2.2183 | 49.4 | (1,1,0) |
| 45.67 | 1.9865 | 9.1 | (6,-5,1) |
| 46.17 | 1.9660 | 1.4 | (2,0,1) |
| 46.60 | 1.9490 | 3.4 | (7,-6,0) |
| 46.68 | 1.9461 | 2.9 | (2,-1,2) |
Energy Properties
Formation Energy/atom
-0.29889
eV/atom
Energy/atom
-4.68891
eV/atom
Energy above Hull
0.0437
eV/atom
Uncorrected Energy
-4.6889
eV/atom
Volume/atom
23.20
ų
c/a Ratio
0.3118
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0056
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sn · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.721
Family
Sn-rich Multi-Component
Matrix Element
Sn · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31433
Reference Citation
The crystal structure and related material properties of LuNiSn4 were obtained from the Materials Project database (MP-ID: mp-31433, 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_LuNiSn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.27533618
_cell_length_b 14.27533618
_cell_length_c 4.45063600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 162.12041693
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuNiSn4
_chemical_formula_sum 'Lu2 Ni2 Sn8'
_cell_volume 278.45684830
_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 0.69433400 0.30566600 0.00000000 1.0
Lu Lu1 1 0.30566600 0.69433400 0.00000000 1.0
Ni Ni2 1 0.94726000 0.05274000 0.50000000 1.0
Ni Ni3 1 0.05274000 0.94726000 0.50000000 1.0
Sn Sn4 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn5 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn6 1 0.78664800 0.21335200 0.50000000 1.0
Sn Sn7 1 0.21335200 0.78664800 0.50000000 1.0
Sn Sn8 1 0.38909400 0.61090600 0.50000000 1.0
Sn Sn9 1 0.61090600 0.38909400 0.50000000 1.0
Sn Sn10 1 0.88932800 0.11067200 0.00000000 1.0
Sn Sn11 1 0.11067200 0.88932800 0.00000000 1.0
