LuB2
传统材料 TRAMP-ID: mp-11219 · Space group: P6/mmm (#191)
Basic Information
Formula
LuB2
MP-ID
mp-11219
Elements
2
Sites
3
Density
9.7219
g/cm³
Volume
33.58
ų
Cell a
3.2360
Å
Cell b
3.2360
Å
Cell c
3.7026
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
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 |
|---|---|---|---|
| 24.03 | 3.7026 | 100.0 | (0,0,0,1) |
| 31.93 | 2.8025 | 55.8 | (1,0,-1,0) |
| 31.93 | 2.8025 | 55.8 | (1,-1,0,0) |
| 31.93 | 2.8025 | 55.8 | (0,1,-1,0) |
| 40.36 | 2.2346 | 71.4 | (1,0,-1,1) |
| 40.36 | 2.2346 | 71.4 | (1,-1,0,1) |
| 40.36 | 2.2346 | 71.4 | (0,1,-1,1) |
| 49.22 | 1.8513 | 21.7 | (0,0,0,2) |
| 56.91 | 1.6180 | 14.0 | (2,-1,-1,0) |
| 56.91 | 1.6180 | 14.0 | (1,1,-2,0) |
| 56.91 | 1.6180 | 14.0 | (1,-2,1,0) |
| 59.88 | 1.5447 | 19.3 | (1,0,-1,2) |
| 59.88 | 1.5447 | 38.6 | (1,-1,0,2) |
| 62.66 | 1.4826 | 15.6 | (2,-1,-1,1) |
| 62.66 | 1.4826 | 15.6 | (1,1,-2,1) |
| 62.66 | 1.4826 | 15.6 | (1,-2,1,1) |
| 66.76 | 1.4012 | 7.0 | (2,0,-2,0) |
| 66.76 | 1.4012 | 7.0 | (2,-2,0,0) |
| 66.76 | 1.4012 | 7.0 | (0,2,-2,0) |
| 72.07 | 1.3105 | 13.0 | (2,0,-2,1) |
| 72.07 | 1.3105 | 13.0 | (2,-2,0,1) |
| 72.07 | 1.3105 | 13.0 | (0,2,-2,1) |
| 77.31 | 1.2342 | 4.3 | (0,0,0,3) |
| 78.51 | 1.2183 | 22.1 | (2,-1,-1,2) |
Energy Properties
Formation Energy/atom
-0.77708
eV/atom
Energy/atom
-18.36794
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.3679
eV/atom
Volume/atom
11.19
ų
c/a Ratio
1.1442
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.667
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.623
Family
Binary Alloy
Matrix Element
B · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-11219
Reference Citation
The crystal structure and related material properties of LuB2 were obtained from the Materials Project database (MP-ID: mp-11219, 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_LuB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23600789
_cell_length_b 3.23600635
_cell_length_c 3.70261930
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999479
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuB2
_chemical_formula_sum 'Lu1 B2'
_cell_volume 33.57829594
_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 0.00000000 0.00000000 -0.00000000 1.0
B B1 1 0.66666700 0.33333300 0.50000000 1.0
B B2 1 0.33333300 0.66666700 0.50000000 1.0
