LuSb3
Traditional Materials TRAMP-ID: mp-973615 · Space group: P6_3/mmc (#194)
Basic Information
Formula
LuSb3
MP-ID
mp-973615
Elements
2
Sites
8
Density
8.3694
g/cm³
Volume
214.38
ų
Cell a
6.5359
Å
Cell b
6.5359
Å
Cell c
5.7947
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
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 22)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 15.66 | 5.6603 | 1.4 | (1,-1,0,0) |
| 15.66 | 5.6603 | 2.7 | (1,0,-1,0) |
| 21.95 | 4.0491 | 1.4 | (1,0,-1,1) |
| 27.29 | 3.2680 | 1.4 | (2,-1,-1,0) |
| 30.86 | 2.8974 | 32.4 | (0,0,0,2) |
| 31.61 | 2.8301 | 22.4 | (2,0,-2,0) |
| 34.78 | 2.5791 | 1.2 | (1,0,-1,2) |
| 35.29 | 2.5431 | 100.0 | (2,0,-2,1) |
| 44.76 | 2.0246 | 17.1 | (2,0,-2,2) |
| 45.18 | 2.0070 | 2.6 | (3,-1,-2,1) |
| 56.30 | 1.6340 | 16.6 | (4,-2,-2,0) |
| 57.79 | 1.5954 | 23.8 | (2,0,-2,3) |
| 64.30 | 1.4487 | 3.9 | (0,0,0,4) |
| 65.59 | 1.4233 | 13.9 | (4,-2,-2,2) |
| 65.59 | 1.4233 | 7.0 | (2,2,-4,2) |
| 66.02 | 1.4151 | 1.7 | (4,0,-4,0) |
| 68.22 | 1.3747 | 13.7 | (4,0,-4,1) |
| 73.43 | 1.2896 | 3.9 | (2,0,-2,4) |
| 74.64 | 1.2715 | 3.5 | (4,0,-4,2) |
| 81.17 | 1.1850 | 1.2 | (5,-2,-3,2) |
| 84.96 | 1.1415 | 2.6 | (4,-4,0,3) |
| 84.96 | 1.1415 | 5.1 | (4,0,-4,3) |
Energy Properties
Formation Energy/atom
-0.50723
eV/atom
Energy/atom
-29.30694
eV/atom
Energy above Hull
0.1094
eV/atom
Uncorrected Energy
-4.5288
eV/atom
Volume/atom
26.80
ų
c/a Ratio
0.8866
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0562
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000260
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sb · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.568
Family
Binary Alloy
Matrix Element
Sb · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-973615
Reference Citation
The crystal structure and related material properties of LuSb3 were obtained from the Materials Project database (MP-ID: mp-973615, 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_LuSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53593633
_cell_length_b 6.53593633
_cell_length_c 5.79473000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000339
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuSb3
_chemical_formula_sum 'Lu2 Sb6'
_cell_volume 214.37762164
_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 0.66666700 0.33333300 0.25000000 1.0
Lu Lu1 1 0.33333300 0.66666700 0.75000000 1.0
Sb Sb2 1 0.82438900 0.17561100 0.75000000 1.0
Sb Sb3 1 0.35122200 0.17561100 0.75000000 1.0
Sb Sb4 1 0.82438900 0.64877800 0.75000000 1.0
Sb Sb5 1 0.17561100 0.82438900 0.25000000 1.0
Sb Sb6 1 0.64877800 0.82438900 0.25000000 1.0
Sb Sb7 1 0.17561100 0.35122200 0.25000000 1.0
